Compound and method for preparing same and use as energetic material

Abstract

This application belongs to the field of compounds. Specifically, it relates to a class of compounds ABX3, their preparation methods, and their uses as energetic materials. This application provides non-metallic energetic materials with good thermal stability, good explosive performance, high energy density, and / or high theoretical specific impulse; provides silver-containing energetic materials with relatively high sensitivity, good explosive performance, and / or high energy density; and / or provides potassium-containing energetic materials with characteristic flame colors and / or good stability. The non-metallic compounds of this application are particularly suitable as propellants and high explosives; silver-containing compounds are particularly suitable as primary explosives; and potassium-containing compounds are particularly suitable as pyrotechnics and high explosives.

Description

Technical Field

[0001] The present application relates to the field of compounds, and in particular to a compound and a preparation method thereof, as well as the use of the compound as an energetic material. Background Art

[0002] Energetic materials are a type of material that can undergo violent chemical reactions under external stimuli, releasing a large amount of energy (accompanied by a large amount of gas and heat). They have the characteristics of high temperature, high pressure, high speed reaction and instant one-time effect. As a special energy source, energetic materials are the power energy for various firepower systems to complete projectile launch and realize rocket missile transportation in the military. They are the technical and material basis of the country's military combat power and deterrence. In the civilian field, they are widely used in engineering blasting, mechanical processing, geological exploration, ejection devices, fireworks and airbags, etc. The earliest energetic material was Chinese black powder, which appeared in the 9th century AD. It was a mixture of sulfur, potassium nitrate and charcoal powder. It had poor effect and unstable performance. Single-substance energetic materials began to rise in the mid-19th century. The early prominent representative was nitroglycerin. Nobel used diatomaceous earth to adsorb nitroglycerin to invent dynamite, which was applied in industry. After entering modern society, single-substance energetic materials with higher performance than nitroglycerin have been continuously discovered and put into use, such as the famous trinitrotoluene (TNT) and organic energetic materials RDX and HMX with stronger explosive performance than TNT. In the history of the development of energetic materials, the research of single-substance energetic materials has always been at the core; every major innovation of single-substance energetic materials (such as the invention and application of compounds such as TNT, RDX, HMX, etc.) has brought great changes to energetic materials and even weapons and equipment (Agrawal, JP ISBN: 978-3-527-32610-5. Wiley, 2010.).

[0003] According to their application occasions and performance characteristics, energetic materials can be mainly divided into four categories: primary explosives, high explosives (also called secondary explosives), propellants and pyrotechnics. In order to be suitable for different application occasions, these four categories of energetic materials have different emphases on the performance requirements of their single energetic materials.

[0004] Primary explosives are a type of explosive that can deflagrate and quickly turn to detonation under the action of weak initial external impulse energy (such as friction, impact, acupuncture, electrical energy, flame, laser, etc.). This type of explosive has the characteristics of high sensitivity and rapid transformation from deflagration to detonation. Because the detonation wave it produces is used to detonate high explosives, it is also called initial explosive, primary charge or primary explosive (i.e. primary explosive). It is the most sensitive starting energy for detonation and ignition, and is widely used in military and civilian detonation or ignition devices, such as industrial detonators, detonation devices for detonating cords, or ignition devices for rockets, satellites, weapons, mining and tunneling. The earliest used primary explosive was mercury fulminate (MF), which has been an important component of detonator charges and percussion caps for more than two hundred years since its discovery in 1628. However, due to its relatively poor stability, toxicity, and easy corrosion to the barrel and cartridge, it has been gradually replaced by lead azide (LA) and lead trinitroresorcinol (LS) since the beginning of the 20th century, ushering in the era of lead-based explosives. At present, LA and LS are still the most widely used explosives. However, with the improvement of people's environmental awareness and the increasing concern about lead pollution, the search for a new generation of relatively safe and environmentally friendly lead-free explosives is a hot topic in the current research field of pyrotechnic agents.

[0005] High explosives (also called secondary explosives) are more stable than primary explosives. They are usually not detonated by heat or shock, but by the shock wave of the primary explosive, which produces a more violent destructive force. The high explosives currently in service are mainly TNT, RDX, HMX, TATB ( TM, High energy density materials, Springer, 2007). With the development of weapons and equipment, higher requirements are placed on the safety and detonation performance of high explosives. Although TNT and TATB are relatively insensitive, they have low energy levels, while RDX and HMX have disadvantages such as multiple crystal forms, high mechanical sensitivity and poor safety performance. Therefore, designing and synthesizing high explosives with high energy levels and good stability has always been the goal pursued in the field of energetic materials.

[0006] Propellants and propellants are both classified as gunpowders. Both of them release energy and produce gas by burning regularly to propel rockets and missiles (propellants) or to launch projectiles (propellants) in the chamber of guns and cannons. Such gunpowders are often energetic compounds that do not contain metal components. For example, HMX and RDX are often used as important additives in propellant formulas to improve the specific impulse value of the formula, and have been applied in some high-energy modified double-base propellant formulas (Tan Huimin, Chemistry and Technology of Solid Propellants, Beijing Institute of Technology Press, 2015). However, a large number of new materials that have emerged in modern energetic materials, such as organic energetic materials represented by hexanitrohexaazaisowurtzitane (CL-20) and all-nitrogen compounds that are still in the basic research stage, although there are some with excellent explosion and specific impulse performance, they often have many disadvantages such as poor structural stability, complex synthesis process, and high price, making it difficult to be applied on a large scale. Therefore, designing and synthesizing high-energy energetic materials that have the advantages of low cost, high energy density, and high safety is an enduring pursuit in the field of energetic materials, especially in the field of propellants.

[0007] Pyrotechnics are an important class of energetic materials. Pyrotechnics are a class of agents that have a relatively slow decomposition reaction rate (combustion or deflagration can occur), can produce light, smoke and noise, and can also emit specific spectral colors by adding metals and metal salts (Klapteke (author), Zhang Jianguo, Qin Jian (translator), High Energy Materials Chemistry, Beijing Institute of Technology Press, 2016). They are often used to make fireworks and tracer bullets in the military. The field of pyrotechnics overlaps with the fields of propellants and explosives, and some pyrotechnics can often be used in the fields of explosives or propellants. Including some modern high-energy explosives, they can also be used in pyrotechnic formulations under low-constraint conditions (Conkling, JA & Mocella CJISBN: 978-1-4200-1809-7. CRC Press, 2010.). The earliest pyrotechnic was the famous black powder, which appeared in the Tang Dynasty at the end of the 9th century AD and was composed of a mixture of potassium nitrate, sulfur and charcoal. The combustion and explosion properties of black powder mixtures depend greatly on their preparation process and conditions of use. Black powder under unconstrained conditions was only a fuel used by alchemists in the Middle Ages to make elixirs; with the improvement of production technology, black powder was gradually used to make fireworks performances, and eventually used for explosives, opening the era of hot weapons. At present, black powder is still an important pyrotechnic agent in civilian and military use, but accidents often occur because black powder is easy to ignite and explode during the production process of mixed agents. Therefore, the development of a new generation of single-element pyrotechnic agents with good stability, simple process and high stability through theoretical design is a hot topic in the field of pyrotechnic agents.

[0008] Chinese Patent No. 201610665880.3 discloses an energetic material with a specific structure. Summary of the invention

[0009] On the one hand, the present application provides non-metallic compounds, such as non-metallic perovskite compounds. On the one hand, the present application provides silver-containing compounds, such as silver-containing perovskite compounds. On the one hand, the present application provides potassium-containing compounds, such as potassium-containing perovskite compounds. On the one hand, the present application provides non-metallic compounds with good thermal stability, such as non-metallic perovskite compounds. On the one hand, the present application provides non-metallic compounds with good explosive performance, such as non-metallic perovskite compounds. On the one hand, the present application provides non-metallic compounds with high energy density, such as non-metallic perovskite compounds. On the one hand, the present application provides non-metallic compounds with high theoretical specific impulse, such as non-metallic perovskite compounds. On the one hand, the present application provides more sensitive silver-containing compounds, such as silver-containing perovskite compounds. On the one hand, the present application provides silver-containing compounds with good explosive performance, such as silver-containing perovskite compounds. On the one hand, the present application provides silver-containing compounds with high energy density, such as silver-containing perovskite compounds. In one aspect, the present application provides potassium-containing compounds with characteristic flame colors, such as potassium-containing perovskite compounds. In one aspect, the present application provides potassium-containing compounds with good stability, such as potassium-containing perovskite compounds.

[0010] In the field of energetic materials, the present application provides a series of ABX 3 Compounds such as ABX 3 Perovskite compounds are used as energetic materials, and their particularly applicable fields. For example, a series of non-metallic compounds are at least suitable and particularly suitable as propellants and high explosives; a series of silver-containing compounds are at least suitable and particularly suitable as detonators; a series of potassium-containing compounds are at least suitable and particularly suitable as pyrotechnics and high explosives.

[0011] The perovskite compound has an energetic group. An energetic group refers to an explosive group. Common explosive groups include ClO 3 - , ClO 4 - 、NO 3 - 、ONC - , azo groups and azide ions; for example, ClO 4 - Such energetic materials can be used as, but not limited to, explosives. For example, they can also be used as propellants, rocket fuels, or gas generating agents for airbags.

[0012] Perovskite compounds refer to calcium titanate (CaTiO 3) A class of solid compounds with similar crystal structures that have the same general chemical formula ABX3, where A and B are cations of different sizes and X is an anion.

[0013] The ideal structure of perovskite compounds belongs to a highly symmetric cubic crystal system, and the structural features can be described as follows: each B cation is connected to 6 adjacent X anions, and each X anion is connected to 2 adjacent B cations, thereby forming a three-dimensional anion skeleton composed of cubic cage units; A cations are filled in the holes of these cubic cage units. Among them, A is at least one cation, B is at least one cation, and X is at least one anion. However, perovskite compounds can also present other structures. In other embodiments, their structural features can be described as follows: each B cation is surrounded by six X anions to form a BX 6 Octahedral unit, adjacent B cations are connected by three X anions to form a one-dimensional chain, and A cations fill in the interchain.

[0014] When the perovskite compound ABX 3 When more than one A cation is included, the different A cations may be distributed on the A sites in an ordered or disordered manner. 3 When more than one B cation is included, the different B cations may be distributed on the B site in an ordered or disordered manner. 3 When more than one X anion is included, the different X anions may be distributed on the X sites in an ordered or disordered manner.

[0015] In the present application, the compound ABX 3 middle:

[0016] In some embodiments, the compound ABX 3 It is a perovskite compound ABX 3 .

[0017] In some embodiments, the A cation is at least one organic cation.

[0018] In some embodiments, the A cation is at least one nitrogen-containing heterocyclic organic cation.

[0019] In some embodiments, the A cation is at least one divalent nitrogen-containing organic cation.

[0020] In some embodiments, the A cation is at least one divalent nitrogen-containing heterocyclic organic cation.

[0021] In some embodiments, the A cation is selected from one, two or more of a divalent nitrogen-containing five-membered ring cation, a divalent nitrogen-containing six-membered ring cation, and a divalent nitrogen-containing seven-membered ring cation.

[0022] In some embodiments, the A cation may be one, two or more selected from the ions of formula (I) and formula (II), and their derivatives, wherein n 1 、n 2 、n 3 、n 4 and n 5 Each may be a positive integer of preferably 1, 2, 3, 4 or 5, more preferably 1, 2 or 3, R 1 , R 2 , R 3 and R 4 It can be selected from one, two or more of hydrogen, methyl, ethyl, propyl, isopropyl, butyl, isobutyl, sec-butyl, tert-butyl, hydroxyl, carbonyl, carboxyl, amine, halogen, thiol, peroxide, azo and nitro. The derivative refers to the hydrogen atoms in the organic cation body being replaced by substituents simultaneously or differently. Common substituents include methyl, ethyl, propyl, isopropyl, butyl, isobutyl, sec-butyl, tert-butyl, hydroxyl, carbonyl, carboxyl, amine, halogen, thiol, peroxide, azo and nitro.

[0023]

[0024] In some embodiments,

[0025] The A cation is selected from the ion of formula (I) or its derivatives, and

[0026] n 1 and n 2 Any one of is greater than 2, or R 1 and R 2 Any of includes at least one carbon atom;

[0027] or

[0028] The A cation is selected from the ion of formula (II) or its derivatives, and

[0029] n 3 、n 4 and n 5 Any one of is greater than 2, or R 3 and R 4 Any of includes at least one carbon atom.

[0030] In some embodiments, the A cation is selected from the ion of formula (I) or a derivative thereof; and n 1 and n 2 Any one of is greater than 2, or R1 and R 2 In some embodiments, the A cation is selected from the ion of formula (II) or its derivatives; and n 3 、n 4 and n 5 Any one of is greater than 2, or R 3 and R 4 In some embodiments, the A cation is selected from the ion of formula (I) or its derivatives, and n 1 and n 2 Any one of is greater than 2; or the A cation is selected from the ion of formula (II) or its derivatives, and n 3 、n 4 and n 5 Any one of is greater than 2. In some embodiments, the A cation is selected from the ion of formula (I) or its derivatives, and R 1 and R 2 Any one of includes at least one carbon atom; or the A cation is selected from the ion of formula (II) or its derivatives, and R 3 and R 4 Any of includes at least one carbon atom.

[0031] In some embodiments, the A cation is selected from the ion of formula (I) or its derivatives, and R 1 and R 2 Any one of is selected from methyl; or the A cation is selected from ions of formula (II) or derivatives thereof, and R 3 and R 4 Any one of is selected from methyl.

[0032] In some embodiments, the A cation is selected from the ion of formula (I) or its derivatives, and n 1 and n 2 Any one of is 2. In some embodiments, the A cation is selected from the ion of formula (I) or its derivatives, and n 1 and n 2 In some embodiments, the A cation is selected from the ion of formula (I) or its derivatives, and n 1 is 2, n 2 Greater than or equal to 2. In some embodiments, the A cation is selected from (I) ions or their derivatives, and n 1 and n 2 Any one of is 3. In some embodiments, the A cation is selected from the ion of formula (II) or its derivatives, and n 3 、n 4 and n 5Any one of is 2. In some embodiments, the A cation is selected from the ion of formula (II) or its derivatives, and n 3 、n 4 and n 5 All are 2.

[0033] In some embodiments, the A cation is selected from 1,4-diazabicyclo[2.2.2]octane-1,4-dialium ion (Formula (III), 1,4-diazabicyclo[2.2.2]octane-1,4-diium), 1-hydroxy-1,4-diazabicyclo[2.2.2]octane-1,4-dialium ion (Formula (IV), 1-hydroxy-1,4-diazabicyclo[2.2.2]octane-1,4-diium), 1,4-dihydroxy-1,4-diazabicyclo[2.2.2]octane-1,4-dialium ion (Formula (V), 1,4-dihydroxy-1,4-diazabicyclo[2.2.2]octane-1,4-dialium ion), pyrazine-1,4-dialium ion (Formula (VI), pyrazine-1,4-dialium), piperazine-1,4- One, two or more of a dionium ion (Formula (VII), piperazine-1,4-diium), a 1-methylpiperazine-1,4-diium ion (Formula (VIII), 1-methylpiperazine-1,4-diium), a 1-methyl-1,4-diazabicyclo[2.2.2]octane-1,4-diium ion (Formula (IX), 1-methyl-1,4-diazabicyclo[2.2.2]octane-1,4-diium), and a 1,4-diazepane-1,4-diium ion (Formula (X), 1,4-diazepane-1,4-diium), and derivatives thereof.

[0034]

[0035] In some embodiments, the A cation is selected from one, two or more of piperazine-1,4-dialium ion, 1-methylpiperazine-1,4-dialium ion, 1,4-diazabicyclo[2.2.2]octane-1,4-dialium ion, 1-hydroxy-1,4-diazabicyclo[2.2.2]octane-1,4-dialium ion, 1-methyl-1,4-diazabicyclo[2.2.2]octane-1,4-dialium ion, and 1,4-diazacycloheptane-1,4-dialium ion, and derivatives thereof.

[0036] In some embodiments, the A cation is selected from one, two or more of piperazine-1,4-dionium ion and 1,4-diazepane-1,4-dionium ion, and derivatives thereof.

[0037] In some embodiments, the A cation is selected from one, two or more of piperazine-1,4-dionium ion, 1-methylpiperazine-1,4-dionium ion, 1,4-diazabicyclo[2.2.2]octane-1,4-dionium ion, and 1,4-diazacycloheptane-1,4-dionium ion, and derivatives thereof.

[0038] In some embodiments, the A cation is selected from 1-methylpiperazine-1,4-dialium ion, 1-hydroxy-1,4-diazabicyclo[2.2.2]octane-1,4-dialium ion, 1-methyl-1,4-diazabicyclo[2.2.2]octane-1,4-dialium ion, and 1,4-diazacycloheptane-1,4-dialium ion, and one, two or more of their derivatives. In some embodiments, the A cation is selected from 1-methylpiperazine-1,4-dialium ion, 1-hydroxy-1,4-diazabicyclo[2.2.2]octane-1,4-dialium ion, and 1,4-diazacycloheptane-1,4-dialium ion, and one, two or more of their derivatives.

[0039] In some embodiments, the A cation is selected from 1-methylpiperazine-1,4-diacium ion, 1-methyl-1,4-diazabicyclo[2.2.2]octane-1,4-diacium ion, and 1,4-diazacycloheptane-1,4-diacium ion, and one, two or more of their derivatives. In some embodiments, the A cation is selected from 1-methylpiperazine-1,4-diacium ion, and 1-methyl-1,4-diazabicyclo[2.2.2]octane-1,4-diacium ion, and one, two or more of their derivatives. In some embodiments, the A cation is selected from 1-methylpiperazine-1,4-diacium ion, and 1,4-diazacycloheptane-1,4-diacium ion, and one, two or more of their derivatives. In some embodiments, the A cation is selected from one, two or more of 1-methyl-1,4-diazabicyclo[2.2.2]octane-1,4-dionium ion, 1,4-diazacycloheptane-1,4-dionium ion, and derivatives thereof.

[0040] In some embodiments, the A cation is selected from one, two or more of 1,4-diazabicyclo[2.2.2]octane-1,4-dionium ions and their derivatives. In some embodiments, the A cation is selected from one, two or more of 1-hydroxy-1,4-diazabicyclo[2.2.2]octane-1,4-dionium ions and their derivatives. In some embodiments, the A cation is selected from one, two or more of 1,4-dihydroxy-1,4-diazabicyclo[2.2.2]octane-1,4-dionium ions and their derivatives. In some embodiments, the A cation is selected from one, two or more of pyrazine-1,4-dionium ions and their derivatives. In some embodiments, the A cation is selected from one, two or more of piperazine-1,4-dionium ions and their derivatives. In some embodiments, the A cation is selected from one, two or more of 1-methylpiperazine-1,4-dionium ions and their derivatives. In some embodiments, the A cation is selected from one, two or more of 1-methyl-1,4-diazabicyclo[2.2.2]octane-1,4-dionium ion and its derivatives. In some embodiments, the A cation is selected from one, two or more of 1,4-diazacycloheptane-1,4-dionium ion and its derivatives.

[0041] In some embodiments, the B cation is at least one monovalent cation.

[0042] In some embodiments, the B cation is selected from sodium ion, potassium ion, rubidium ion, cesium ion, silver ion or ammonium ion. In some embodiments, the B cation is selected from potassium ion, silver ion, or ammonium ion. In some embodiments, the B cation is selected from potassium ion or silver ion. In some embodiments, the B cation is selected from silver ion or ammonium ion. In some embodiments, the B cation is selected from potassium ion or ammonium ion.

[0043] In some embodiments, the B cation is selected from potassium ions. In some embodiments, the B cation is selected from silver ions. In some embodiments, the B cation is selected from ammonium ions.

[0044] In some embodiments, the B cation is selected from potassium ions, and the A cation is selected from one, two or more of piperazine-1,4-dionium ions and 1,4-diazepane-1,4-dionium ions, and their derivatives. In some embodiments, the B cation is selected from potassium ions, and the A cation is selected from one, two or more of piperazine-1,4-dionium ions and their derivatives.

[0045] In some embodiments, the B cation is selected from silver ions, and the A cation is selected from piperazine-1,4-dialium ions, 1-methylpiperazine-1,4-dialium ions, 1,4-diazabicyclo[2.2.2]octane-1,4-dialium ions, and 1,4-diazacycloheptane-1,4-dialium ions, and one, two or more of their derivatives. In some embodiments, the B cation is selected from silver ions, and the A cation is selected from piperazine-1,4-dialium ions and 1,4-diazacycloheptane-1,4-dialium ions, and one, two or more of their derivatives. In some embodiments, the B cation is selected from silver ions, and the A cation is selected from 1-methylpiperazine-1,4-dialium ions, and 1,4-diazacycloheptane-1,4-dialium ions, and one, two or more of their derivatives.

[0046] In some embodiments, the B cation is selected from ammonium ions, and the A cation is selected from 1-methylpiperazine-1,4-dialium ion, 1-hydroxy-1,4-diazabicyclo[2.2.2]octane-1,4-dialium ion, 1-methyl-1,4-diazabicyclo[2.2.2]octane-1,4-dialium ion, and 1,4-diazacycloheptane-1,4-dialium ion, and one, two or more of their derivatives. In some embodiments, the B cation is selected from ammonium ions, and the A cation is selected from 1-methylpiperazine-1,4-dialium ion, 1-hydroxy-1,4-diazabicyclo[2.2.2]octane-1,4-dialium ion, and 1,4-diazacycloheptane-1,4-dialium ion, and one, two or more of their derivatives. In some embodiments, the B cation is selected from ammonium ions, and the A cation is selected from 1-methylpiperazine-1,4-dialium ions, 1-methyl-1,4-diazabicyclo[2.2.2]octane-1,4-dialium ions, and 1,4-diazacycloheptane-1,4-dialium ions, and one, two or more of their derivatives. In some embodiments, the B cation is selected from ammonium ions, and the A cation is selected from 1-methylpiperazine-1,4-dialium ions, and 1,4-diazacycloheptane-1,4-dialium ions, and one, two or more of their derivatives.

[0047] In some embodiments, the X anion is an anionic energetic group.

[0048] In some embodiments, the X anion is a monovalent anion.

[0049] In some embodiments, the X anion is selected from one, two or more of chlorate ion, bromate ion, iodate ion, perchlorate ion, perbromate ion, periodate ion, nitrate ion, fulminate ion, azo group and azide ion.

[0050] In some embodiments, the X anion is selected from one, two or more of a chlorate ion, a perchlorate ion, a nitrate ion, a fulminate ion, an azo group and an azide ion.

[0051] In some embodiments, the X anion is a halogen-containing monovalent anion.

[0052] In some embodiments, the X anion is a monovalent oxoacid anion containing a halogen.

[0053] In some embodiments, the X anion is a halide ion or a perhalide ion.

[0054] In some embodiments, the X anion is a perhalate ion or a nitrate ion.

[0055] In some embodiments, the X anion is a perhalate ion.

[0056] In some embodiments, the X anion is selected from one, two or more of chlorate ion, bromate ion, iodate ion, perchlorate ion, perbromate ion, periodate ion and nitrate ion. In some embodiments, the X anion is selected from one, two or more of chlorate ion, bromate ion, iodate ion, perchlorate ion, perbromate ion and periodate ion.

[0057] In some embodiments, the X anion is selected from one, two or more of perchlorate ion, perbromate ion and periodate ion. In some embodiments, the X anion is selected from one, two or more of perchlorate ion and perbromate ion. In some embodiments, the X anion is selected from one, two or more of perchlorate ion and periodate ion. In some embodiments, the X anion is selected from one, two or more of perchlorate ion and periodate ion. In some embodiments, the X anion is selected from one, two or more of perbromate ion and periodate ion.

[0058] In some embodiments, the X anion is selected from perchlorate ion. In some embodiments, the X anion is selected from perbromate ion. In some embodiments, the X anion is selected from periodate ion.

[0059] In some embodiments, the X anion is selected from perchlorate ion, the B cation is selected from potassium ion, and the A cation is selected from piperazine-1,4-dionium ion and 1,4-diazacycloheptane-1,4-dionium ion. In some test cases of these embodiments, the compound has application advantages as a high explosive or pyrotechnics, and the compound has a purple flame reaction; wherein, when the A cation is selected from 1,4-dihydro-piperazine ammonium ion, the PAP-2 density is as high as 2.02 g / cm 3 , energy density 3.04kcal / cm 3 The detonation velocity is as high as 8.78 km / s, and the detonation pressure is as high as 36.6 GPa; when the A cation is selected from 1,4-diazacycloheptane-1,4-diazonium ion, the density of PAP-H2 is as high as 1.96 g / cm 3 , energy density 2.49kcal / cm 3 The explosion speed is as high as 8.17km / s, and the explosion pressure is as high as 31.1GPa.

[0060] In some embodiments, the X anion is selected from perchlorate ion, the B cation is selected from potassium ion, and the A cation is selected from piperazine-1,4-dionium ion.

[0061] In some embodiments, the X anion is selected from perchlorate ion, the B cation is selected from silver ion, and the A cation is selected from piperazine-1,4-dionium ion, 1-methylpiperazine-1,4-dionium ion, 1,4-diazabicyclo[2.2.2]octane-1,4-dionium ion, and 1,4-diazacycloheptane-1,4-dionium ion. In some test cases of these embodiments, the compound has an application advantage as a high explosive or detonator, and the energetic compound of the present invention has a higher crystal density, and the crystal density is between 2.35-2.50 g / cm 3 The theoretical detonation heat can be as high as 1.14-1.29 kcal / g; the detonation performance is excellent and the detonation velocity is high. According to the Kamlet-Jacob formula, the theoretical detonation velocity of the compound can be as high as 8.54-8.96 km / s, and the theoretical detonation pressure can be as high as 38.0-42.4 GPa; the thermal stability is good, and the thermal decomposition temperature of the compound is greater than 308.3-341.6 ° C; the impact sensitivity and friction sensitivity of the compound are relatively sensitive; among them, when the A cation is selected from piperazine-1,4-dionium ion, the density of PAP-5 is as high as 2.50 g / cm 3 , the energy density can be as high as 2.91kcal / cm 3 The theoretical detonation velocity is as high as 8.96 km / s, and the theoretical detonation pressure is as high as 42.4 GPa. When the A cation is selected from 1-methylpiperazine-1,4-diamium ion, the density of PAP-M5 is as high as 2.35 g / cm 3, the energy density can be as high as 3.05kcal / cm 3 , the theoretical detonation velocity is as high as 8.73km / s, and the theoretical detonation pressure is as high as 39.2GPa; among them, when the A cation is selected from 1,4-diazabicyclo[2.2.2]octane-1,4-dionium ion, the DAP-5 impact sensitivity is 3J and the friction sensitivity is ≤5N.

[0062] In some embodiments, the X anion is selected from perchlorate ion, the B cation is selected from silver ion, and the A cation is selected from one of piperazine-1,4-dionium ion, 1-methylpiperazine-1,4-dionium ion, and 1,4-diazepane-1,4-dionium ion.

[0063] In some embodiments, the X anion is selected from perchlorate ion, the B cation is selected from silver ion, and the A cation is selected from one of piperazine-1,4-dionium ion, 1-methylpiperazine-1,4-dionium ion, and 1,4-diazabicyclo[2.2.2]octane-1,4-dionium ion.

[0064] In some embodiments, the X anion is selected from perchlorate ion, the B cation is selected from silver ion, and the A cation is selected from one of piperazine-1,4-dionium ion, 1,4-diazabicyclo[2.2.2]octane-1,4-dionium ion, and 1,4-diazacycloheptane-1,4-dionium ion.

[0065] In some embodiments, the X anion is selected from perchlorate ion, the B cation is selected from silver ion, and the A cation is selected from one of 1-methylpiperazine-1,4-dionium ion, 1,4-diazabicyclo[2.2.2]octane-1,4-dionium ion, and 1,4-diazacycloheptane-1,4-dionium ion.

[0066] In some embodiments, the X anion is selected from perchlorate ion, the B cation is selected from silver ion, and the A cation is selected from one of piperazine-1,4-dionium ion and 1,4-diazepane-1,4-dionium ion.

[0067] In some embodiments, the X anion is selected from perchlorate ion, the B cation is selected from silver ion, and the A cation is selected from one of 1-methylpiperazine-1,4-dionium ion and 1,4-diazepane-1,4-dionium ion.

[0068] In some embodiments, the X anion is selected from perchlorate ion, the B cation is selected from silver ion, and the A cation is selected from one of piperazine-1,4-dionium ion and 1-methylpiperazine-1,4-dionium ion.

[0069] In some embodiments, the X anion is selected from perchlorate ion, the B cation is selected from silver ion, and the A cation is selected from one of piperazine-1,4-dionium ion and 1,4-diazabicyclo[2.2.2]octane-1,4-dionium ion.

[0070] In some embodiments, the X anion is selected from perchlorate ion, the B cation is selected from silver ion, and the A cation is selected from one of 1,4-diazabicyclo[2.2.2]octane-1,4-dionium ion and 1,4-diazacycloheptane-1,4-dionium ion.

[0071] In some embodiments, the X anion is selected from perchlorate ion, the B cation is selected from silver ion, and the A cation is selected from one of 1-methylpiperazine-1,4-dionium ion and 1,4-diazabicyclo[2.2.2]octane-1,4-dionium ion.

[0072] In some embodiments, the X anion is selected from perchlorate ion, the B cation is selected from ammonium ion, and the A cation is selected from 1-methylpiperazine-1,4-diacium ion, 1-hydroxy-1,4-diazabicyclo[2.2.2]octane-1,4-diacium ion, 1-methyl-1,4-diazabicyclo[2.2.2]octane-1,4-diacium ion, and 1,4-diazacycloheptane-1,4-diacium ion. In some test cases of these embodiments, the compound has application advantages as a high explosive or solid propellant. The energetic compound of the present invention has a high energy density, a theoretical explosion heat of up to 1.19-1.48 kcal / g, and a crystal density of 1.74-1.85 g / cm 3 range; excellent detonation performance, high detonation velocity, calculated according to the Kamlet-Jacob formula, the theoretical detonation velocity of the compound can be as high as 8.08-8.90km / s, and the theoretical detonation pressure can be as high as 28.8-35.7GPa; good thermal stability, the decomposition temperature is greater than 288.2-364.0℃; has a high theoretical specific impulse value, according to DFT and the designed explosion decomposition reaction to deduce the compound's formation enthalpy, calculated by EXPLO5 The theoretical specific impulse value can be as high as 225.3-264.2s; Among them, when the A cation is selected from 1-hydroxy-4-hydrogen-1,4-diazabicyclo[2.2.2]octanammonium ion, the theoretical explosion heat of the DAP-O4 compound is as high as 1.48 kcal / g, and the corresponding energy density can be as high as 2.74kcal / cm 3 Among them, when the A cation is selected from 1,4-dihydro-piperazine ammonium ion, the theoretical specific impulse value of the PAP-4 compound is as high as 264.2s.

[0073] In some embodiments, the X anion is selected from perchlorate ion, the B cation is selected from ammonium ion, and the A cation is selected from one of 1-methylpiperazine-1,4-dionium ion, 1-hydroxy-1,4-diazabicyclo[2.2.2]octane-1,4-dionium ion, and 1,4-diazacycloheptane-1,4-dionium ion.

[0074] In some embodiments, the X anion is selected from perchlorate ion, the B cation is selected from ammonium ion, and the A cation is selected from one of 1-methylpiperazine-1,4-dionium ion, 1-methyl-1,4-diazabicyclo[2.2.2]octane-1,4-dionium ion, and 1,4-diazacycloheptane-1,4-dionium ion.

[0075] In some embodiments, the X anion is selected from perchlorate ion, the B cation is selected from ammonium ion, and the A cation is selected from one of 1-methylpiperazine-1,4-dionium ion and 1,4-diazepane-1,4-dionium ion.

[0076] In some embodiments, A is selected from 1-methyl-1,4-diazabicyclo[2.2.2]octane-1,4-diacium ion and its derivatives; B is selected from one, two or more of sodium ion, potassium ion, rubidium ion, cesium ion, silver ion and ammonium ion; X is selected from one, two or more of chlorate ion, bromate ion, iodate ion, perchlorate ion, perbromate ion and periodate ion.

[0077] In some embodiments, A is selected from 1-methyl-1,4-diazabicyclo[2.2.2]octane-1,4-diacium ion and its derivatives; B is selected from one, two or more of potassium ion, rubidium ion, silver ion and ammonium ion; X is selected from one, two or more of chlorate ion, bromate ion, iodate ion, perchlorate ion, perbromate ion and periodate ion.

[0078] In some embodiments, A is selected from 1-methyl-1,4-diazabicyclo[2.2.2]octane-1,4-diacium ion and its derivatives; B is selected from one, two or more of potassium ion, rubidium ion, silver ion and ammonium ion; X is selected from chlorate ion.

[0079] In some embodiments of the present application, one, two or more of the above-mentioned A cations, one, two or more of the above-mentioned B cations, and / or one, two or more of the above-mentioned X anions are included.

[0080] In some embodiments, the sum of the valence of the A cation and the valence of the B cation is three times the valence of the X anion.

[0081] In at least some embodiments of the present application, the ABX of the present application 3 The perovskite compound can be obtained by adding the corresponding organic cation component (component A), the node-building ion component (component B) and the acid radical component (component X) to a liquid reaction system in any order for reaction; the liquid reaction system is preferably a polar solvent that can dissolve component A, component B and component X. Or it can be obtained by referring to known synthesis methods. The reaction temperature is not particularly limited and can be adjusted in a wide range, for example, 0-100°C.

[0082] In some embodiments, compound ABX 3 The preparation method may include the following steps:

[0083] 1) mixing component A, component B and component X in any order in a liquid reaction system; and

[0084] 2) obtaining a solid product produced in the liquid reaction system; and preferably further purifying the solid product.

[0085] The liquid reaction system is preferably a polar solvent that can dissolve component A, component B and component X. Or it can be obtained by referring to a known synthesis method. The reaction temperature range can be, for example, 0°C to 100°C, for example, room temperature or 25°C, for example, 15°C to 40°C, or 20°C to 30°C, etc.

[0086] In some embodiments, component A, component B and component X can be mixed by sufficient stirring in a liquid reaction system. In some embodiments, the solid product produced in the liquid reaction system is filtered, and the filter residue is washed with ethanol or a similar organic solvent, and vacuum dried to purify.

[0087] In some embodiments, compound ABX 3 The preparation method may include the following steps:

[0088] 1) Synthesizing the A component solution, i.e., containing the compound ABX to be synthesized 3 A solution of cation A in ;

[0089] 2) mixing the A component solution, the B component and the X component in any order in a liquid reaction system; and

[0090] 3) obtaining and purifying the solid product produced in the liquid reaction system.

[0091] In some embodiments, the component A and the component B are solid and can be dissolved in a polar solvent first. Thus, the preparation method of the perovskite compound ABX3 may include the following steps:

[0092] 1) Dissolving component A and component B separately or together with a polar solvent to obtain a component A solution and a component B solution;

[0093] 2) mixing the A component solution, the B component solution and the X component in any order; and

[0094] 3) obtaining and purifying the solid product produced in the liquid reaction system.

[0095] In some embodiments, the perovskite compound ABX 3 The preparation method may include the following steps:

[0096] 1) Add component A to a polar solvent, then add component X, and stir evenly to obtain a solution of components A and X;

[0097] 2) dissolving component B in a polar solvent to obtain a component B solution; and

[0098] 3) The A and X component solutions and the B component solution are mixed, fully stirred, filtered, the filter residue is washed with ethanol, and vacuum dried to obtain a white powder compound.

[0099] In some embodiments, the A component includes the compound ABX to be synthesized. 3 A salt of the cation A in the mixture, or a compound ABX to be synthesized 3 A solution of A cations in the solution, or the A component is a product of the A cation being deprotonated, that is, the product after the A component is protonated is the A cation;

[0100] In some embodiments, the A component is at least one nitrogen-containing heterocyclic compound.

[0101] In some embodiments, the A component is at least one divalent nitrogen-containing organic compound or a salt thereof.

[0102] In some embodiments, the A component is at least one divalent nitrogen-containing heterocyclic compound or a salt thereof.

[0103] In some embodiments, the A component is selected from one, two or more of a divalent nitrogen-containing five-membered ring, a divalent nitrogen-containing six-membered ring, and a divalent nitrogen-containing seven-membered ring, or salts thereof including onium salts thereof.

[0104] In some embodiments, the A component is selected from one, two or more of the compounds of formula (XI) or formula (XII), salts of organic cations of formula (I) or formula (II), including onium salts thereof, and derivatives thereof, wherein n 1 、n 2 、n 3 、n4 and n 5 Each may be a positive integer of preferably 1, 2, 3, 4 or 5, more preferably 1, 2 or 3, R 1 , R 2 , R 3 and R 4 It can be selected from one, two or more of hydrogen, methyl, ethyl, propyl, isopropyl, butyl, isobutyl, sec-butyl, tert-butyl, hydroxyl, carbonyl, carboxyl, amine, halogen, thiol, peroxide, azo and nitro. The derivative refers to the hydrogen atoms in the organic cation body being replaced by substituents simultaneously or differently. Common substituents include methyl, ethyl, propyl, isopropyl, butyl, isobutyl, sec-butyl, tert-butyl, hydroxyl, carbonyl, carboxyl, amine, halogen, thiol, peroxide, azo and nitro.

[0105]

[0106] In some embodiments,

[0107] The A component is a compound of formula (XI) or a salt of formula (I) including an onium salt thereof or a derivative thereof, and

[0108] n 1 and n 2 Any one of is greater than 2, or R 1 and R 2 Any of includes at least one carbon atom;

[0109] or

[0110] The component A is a compound of formula (XII) or a salt of formula (II) including an onium salt thereof or a derivative thereof, and

[0111] n 3 、n 4 and n 5 Any one of is greater than 2, or R 3 and R 4 Any of includes at least one carbon atom.

[0112] In some embodiments, the A component is a compound of formula (XI) or a salt of an ion of formula (I) including an onium salt thereof or a derivative thereof; and n 1 and n 2 Any one of is greater than 2, or R 1 and R 2 In some embodiments, the A component is a compound of formula (XII) or a salt of an ion of formula (II) including an onium salt thereof or a derivative thereof; and n 3 、n 4 and n 5 Any one of is greater than 2, or R3 and R 4 In some embodiments, the A component is a compound of formula (XI) or a salt of an ion of formula (I) including an onium salt thereof or a derivative thereof, and n 1 and n 2 Any one of is greater than 2; or the A component is a compound of formula (XII) or a salt of an ion of formula (II) including an onium salt thereof or a derivative thereof, and n 3 、n 4 and n 5 Any one of is greater than 2. In some embodiments, the A component is a compound of formula (XI) or a salt of an ion of formula (I) including an onium salt thereof or a derivative thereof, and R 1 and R 2 Any one of includes at least one carbon atom; or the A component is a compound of formula (XII) or a salt of an ion of formula (II) including an onium salt thereof or a derivative thereof, and R 3 and R 4 In some embodiments, the A component is selected from a compound of formula (XI) or a salt of an ion of formula (I) including an onium salt thereof or a derivative thereof, and R 1 and R 2 Any one of is methyl; or the A component is selected from the compound of formula (XII) or the salt of the ion of formula (II) including its onium salt or its derivative, and R 3 and R 4 Any one of is methyl.

[0113] In some embodiments, the A component is selected from the compounds of formula (XI) or salts of ions of formula (I) including onium salts or derivatives thereof, and n 1 and n 2 Any one of is 2. In some embodiments, the A component is selected from the compound of formula (XI) or the salt of the ion of formula (I) including its onium salt or its derivative, and n 1 and n 2 In some embodiments, the A component is selected from the compounds of formula (XI) or salts of ions of formula (I) including onium salts or derivatives thereof, and n 1 is 2, n 2 In some embodiments, the A component is selected from the compounds of formula (XI) or salts of ions of formula (I) including onium salts thereof or derivatives thereof, and n 1 is 2, n 2 In some embodiments, the A component is selected from the compounds of formula (XI) or salts of ions of formula (I) including onium salts or derivatives thereof, and n 1 and n 2Any one of is 3. In some embodiments, the A component is selected from the compound of formula (XII) or the salt of the ion of formula (II) including its onium salt or its derivative, and n 3 、n 4 and n 5 Any one of is 2. In some embodiments, the A component is selected from the compound of formula (XII) or the salt of the ion of formula (II) including its onium salt or its derivative, and n 3 、n 4 and n 5 All are 2.

[0114] In some embodiments, the A component is 1,4-diazabicyclo[2.2.2]octane, the reaction product of 1,4-diazabicyclo[2.2.2]octane and hydrogen peroxide, pyrazine, piperazine, 1-methylpiperazine, 1,4-diazacycloheptane, 1,4-diazabicyclo[2.2.2]octane-1,4-dialium salt, 1-hydroxy-1,4-diazabicyclo[2.2.2]octane-1,4-dialium salt , 1,4-dihydroxy-1,4-diazabicyclo[2.2.2]octane-1,4-dialium salt, pyrazine-1,4-dialium salt, piperazine-1,4-dialium salt, 1-methylpiperazine-1,4-dialium salt, 1-methyl-1,4-diazabicyclo[2.2.2]octane-1,4-dialium salt, 1,4-diazacycloheptane-1,4-dialium salt, and their derivatives. One, two or more.

[0115] In some embodiments, the A component is selected from one, two or more of piperazine, 1-methylpiperazine, 1,4-diazabicyclo[2.2.2]octane, the reaction product of 1,4-diazabicyclo[2.2.2]octane and hydrogen peroxide, 1,4-diazacycloheptane and their derivatives.

[0116] In some embodiments, the A component is selected from one, two or more of piperazine, 1,4-diazepane, piperazine-1,4-dionium salt, 1,4-diazepane-1,4-dionium salt, and derivatives thereof.

[0117] In some embodiments, the A component is selected from one, two or more of piperazine, 1-methylpiperazine, 1,4-diazabicyclo[2.2.2]octane, 1,4-diazacycloheptane, piperazine-1,4-dialium salt, 1-methylpiperazine-1,4-dialium salt, 1,4-diazabicyclo[2.2.2]octane-1,4-dialium salt, and 1,4-diazacycloheptane-1,4-dialium salt, and derivatives thereof.

[0118] In some embodiments, the A component is selected from 1-methylpiperazine, the reaction product of 1,4-diazabicyclo[2.2.2]octane and hydrogen peroxide, 1,4-diazacycloheptane, 1-methylpiperazine-1,4-dialium salt, 1-hydroxy-1,4-diazabicyclo[2.2.2]octane-1,4-dialium salt, 1-methyl-1,4-diazabicyclo[2.2.2]octane-1,4-dialium salt, and 1,4-diazacycloheptane-1,4-dialium salt, and one, two or more of their derivatives. In some embodiments, the A component is selected from the group consisting of 1-methylpiperazine, the reaction product of 1,4-diazabicyclo[2.2.2]octane and hydrogen peroxide, 1,4-diazacycloheptane, 1-methylpiperazine-1,4-dialium salt, 1-hydroxy-1,4-diazabicyclo[2.2.2]octane-1,4-dialium salt, and 1,4-diazacycloheptane-1,4-dialium salt, and one, two or more thereof, and derivatives thereof.

[0119] In some embodiments, the A component is selected from 1-methylpiperazine, 1,4-diazacycloheptane, 1-methylpiperazine-1,4-dialium salt, 1-methyl-1,4-diazabicyclo[2.2.2]octane-1,4-dialium salt, and 1,4-diazacycloheptane-1,4-dialium salt, and one, two or more of their derivatives. In some embodiments, the A component is selected from 1-methylpiperazine, 1-methylpiperazine-1,4-dialium salt, and 1-methyl-1,4-diazabicyclo[2.2.2]octane-1,4-dialium salt, and one, two or more of their derivatives. In some embodiments, the A component is selected from 1-methylpiperazine, 1,4-diazacycloheptane, 1-methylpiperazine-1,4-dialium salt, and one, two or more of 1,4-diazacycloheptane-1,4-dialium salt, and one, two or more of their derivatives. In some embodiments, the A component is selected from one, two or more of 1,4-diazacycloheptane, 1-methyl-1,4-diazabicyclo[2.2.2]octane-1,4-dionium salt, and 1,4-diazacycloheptane-1,4-dionium salt, and derivatives thereof.

[0120] In some embodiments, the A component is selected from one, two or more of 1,4-diazabicyclo[2.2.2]octane and its derivatives. In some embodiments, the A component is selected from one, two or more of 1-hydroxy-1,4-diazabicyclo[2.2.2]octane and its derivatives. In some embodiments, the A component is selected from one, two or more of 1,4-dihydroxy-1,4-diazabicyclo[2.2.2]octane and its derivatives. In some embodiments, the A component is selected from one, two or more of pyrazine and its derivatives. In some embodiments, the A component is selected from one, two or more of piperazine and its derivatives. In some embodiments, the A component is selected from one, two or more of 1-methylpiperazine and its derivatives. In some embodiments, the A component is selected from one, two or more of 1,4-diazacycloheptane and its derivatives. In some embodiments, the A component is selected from one, two or more of 1,4-diazabicyclo[2.2.2]octane-1,4-dialium salt and its derivatives. In some embodiments, the A component is selected from one, two or more of 1-hydroxy-1,4-diazabicyclo[2.2.2]octane-1,4-dialium salts and their derivatives. In some embodiments, the A component is selected from one, two or more of 1,4-dihydroxy-1,4-diazabicyclo[2.2.2]octane-1,4-dialium salts and their derivatives. In some embodiments, the A component is selected from one, two or more of pyrazine-1,4-dialium salts and their derivatives. In some embodiments, the A component is selected from one, two or more of piperazine-1,4-dialium salts and their derivatives. In some embodiments, the A component is selected from one, two or more of 1-methylpiperazine-1,4-dialium salts and their derivatives. In some embodiments, the A component is selected from one, two or more of 1-methyl-1,4-diazabicyclo[2.2.2]octane-1,4-dialium salts and their derivatives. In some embodiments, the A component is selected from one, two or more of 1,4-diazacycloheptane-1,4-dionium salt and its derivatives.

[0121] In some embodiments, the B component is selected from the group consisting of the compound ABX to be synthesized 3 The salt or hydroxide of the B cation in the reaction mixture, or the B component dissolved in the liquid reaction system will produce the B cation.

[0122] In some embodiments, the B component is selected from salts or hydroxides comprising a monovalent cation.

[0123] In some embodiments, the B component is selected from salts or hydroxides of potassium ions, silver ions, or ammonium ions. In some embodiments, the B component is selected from salts or hydroxides of potassium ions or silver ions. In some embodiments, the B component is selected from salts or hydroxides of silver ions or ammonium ions. In some embodiments, the B component is selected from salts or hydroxides of potassium ions or ammonium ions.

[0124] In some embodiments, the B component is selected from at least one, two or more selected from potassium salts, potassium hydroxide, ammonium salts, ammonia and silver salts. In some embodiments, the B component is selected from potassium salts, potassium hydroxide, ammonium salts, ammonia or silver salts. In some embodiments, the B component is selected from potassium salts, potassium hydroxide, ammonium salts or ammonia. In some embodiments, the B component is selected from ammonium salts, ammonia or silver salts. In some embodiments, the B component is selected from potassium salts, potassium hydroxide or silver salts.

[0125] In some embodiments, the B component is selected from potassium salt or potassium hydroxide. In some embodiments, the B component is selected from ammonium salt or ammonia. The ammonia can be selected from ammonia gas, ammonia water or ammonia dissolved in other solvents. In some embodiments, the B component is selected from silver salt.

[0126] In some embodiments, the B component is selected from potassium salt or potassium hydroxide, and the A component is selected from piperazine, 1,4-diazepane, piperazine-1,4-dionium salt and 1,4-diazepane-1,4-dionium salt, and one, two or more of their derivatives. In some embodiments, the B component is selected from potassium salt or potassium hydroxide, and the A component is selected from piperazine and piperazine-1,4-dionium salt, and one, two or more of their derivatives.

[0127] In some embodiments, the B component is selected from silver salts, and the A component is selected from piperazine, 1-methylpiperazine, 1,4-diazabicyclo[2.2.2]octane, 1,4-diazacycloheptane, piperazine-1,4-dialium salt, 1-methylpiperazine-1,4-dialium salt, 1,4-diazabicyclo[2.2.2]octane-1,4-dialium salt, and 1,4-diazacycloheptane-1,4-dialium salt, and one, two or more of their derivatives. In some embodiments, the B component is selected from silver salts, and the A component is selected from piperazine, 1,4-diazacycloheptane, piperazine-1,4-dialium salt, and 1,4-diazacycloheptane-1,4-dialium salt, and one, two or more of their derivatives. In some embodiments, the B component is selected from silver salts, and the A component is selected from one, two or more of 1-methylpiperazine, 1,4-diazepane, 1-methylpiperazine-1,4-dionium salt, and 1,4-diazepane-1,4-dionium salt, and derivatives thereof.

[0128] In some embodiments, the B component is selected from ammonium salts or ammonia, and the A component is selected from 1-methylpiperazine, the reaction product of 1,4-diazabicyclo[2.2.2]octane and hydrogen peroxide, 1,4-diazacycloheptane, 1-methylpiperazine-1,4-dialium salt, 1-hydroxy-1,4-diazabicyclo[2.2.2]octane-1,4-dialium salt, 1-methyl-1,4-diazabicyclo[2.2.2]octane-1,4-dialium salt, and 1,4-diazacycloheptane-1,4-dialium salt, and one, two or more thereof, and derivatives thereof. In some embodiments, the B component is selected from ammonium salts or ammonia, and the A component is selected from 1-methylpiperazine, the reaction product of 1,4-diazabicyclo[2.2.2]octane and hydrogen peroxide, 1,4-diazacycloheptane, 1-methylpiperazine-1,4-dialium salt, 1-hydroxy-1,4-diazabicyclo[2.2.2]octane-1,4-dialium salt, and 1,4-diazacycloheptane-1,4-dialium salt, and one, two or more of their derivatives. In some embodiments, the B component is selected from ammonium salts or ammonia, and the A component is selected from 1-methylpiperazine, 1,4-diazacycloheptane, 1-methylpiperazine-1,4-dialium salt, 1-methyl-1,4-diazabicyclo[2.2.2]octane-1,4-dialium salt, and 1,4-diazacycloheptane-1,4-dialium salt, and one, two or more of their derivatives. In some embodiments, the B component is selected from ammonium salts or ammonia, and the A component is selected from 1-methylpiperazine, 1,4-diazacycloheptane, 1-methylpiperazine-1,4-dialium salt, and 1,4-diazacycloheptane-1,4-dialium salt, and one, two or more of their derivatives.

[0129] In some embodiments, the X component is selected from the compound ABX to be synthesized 3 The acid or salt of the X anion in the liquid reaction system, or the X component is dissolved in the liquid reaction system to produce the X anion.

[0130] In some embodiments, the X component is selected from acids or salts including anionic energetic groups.

[0131] In some embodiments, the X component is selected from acids or salts comprising a monovalent anion.

[0132] In some embodiments, the X component is selected from one, two or more selected from chloric acid, chlorate, perchloric acid, perchlorate, bromic acid, bromate, perbromic acid, perbromate, iodic acid, iodate, periodic acid, periodate, nitric acid, nitrate, fulminic acid, fulminate, azo salts and azide salts.

[0133] In some embodiments, the X component is selected from one, two or more selected from chloric acid, chlorate, perchloric acid, perchlorate, nitric acid, nitrate, fulminic acid, fulminate, azo salts and azide salts.

[0134] In some embodiments, the X component includes a halogen-containing acid or salt.

[0135] In some embodiments, the X component comprises a halogen-containing oxygen acid or salt thereof, nitric acid or nitrate.

[0136] In some embodiments, the X component comprises a halogen-containing oxygen-containing acid or a salt thereof.

[0137] In some embodiments, the X component comprises a halogen acid, a halogenate, a perhalogen acid, a perhalogenate, nitric acid, or a nitrate. In some embodiments, the X component comprises a halogen acid, a halogenate, a perhalogen acid, or a perhalogenate. In some embodiments, the X component comprises a perhalogen acid, a perhalogenate, nitric acid, or a nitrate. In some embodiments, the X component comprises a perhalogen acid or a perhalogenate.

[0138] In some embodiments, the X component comprises one, two or more of perchloric acid, perchlorate, perbromic acid, perbromate, periodic acid, periodate, nitric acid and nitrate. In some embodiments, the X component comprises one, two or more of perchloric acid, perchlorate, perbromic acid, perbromate, periodic acid and periodate. In some embodiments, the X component comprises perchloric acid, perchlorate, perbromic acid and / or perbromate. In some embodiments, the X component comprises perchloric acid, perchlorate, periodic acid and / or periodate. In some embodiments, the X component comprises perbromic acid, perbromate, periodic acid and / or periodate.

[0139] In some embodiments, the X component comprises perchloric acid and / or perchlorate. In some embodiments, the X component comprises perbromic acid and / or perbromate. In some embodiments, the X component comprises periodic acid and / or periodate.

[0140] In some embodiments, the X component is selected from perchloric acid and / or perchlorate, the B component is selected from potassium salt or potassium hydroxide, and the A component is selected from one of piperazine, 1,4-diazepane, piperazine-1,4-dionium salt and 1,4-diazepane-1,4-dionium salt.

[0141] In some embodiments, the X component is selected from perchloric acid and / or perchlorate, the B component is selected from potassium salt or potassium hydroxide, and the A component is selected from one of piperazine and piperazine-1,4-dionium salt.

[0142] In some embodiments, the X component is selected from perchloric acid and / or perchlorate salts, the B component is selected from silver salts, and the A component is selected from one of piperazine, 1-methylpiperazine, 1,4-diazabicyclo[2.2.2]octane, 1,4-diazacycloheptane, piperazine-1,4-dialium salt, 1-methylpiperazine-1,4-dialium salt, 1,4-diazabicyclo[2.2.2]octane-1,4-dialium salt, and 1,4-diazacycloheptane-1,4-dialium salt.

[0143] In some embodiments, the X component is selected from perchloric acid and / or perchlorate salts, the B component is selected from silver salts, and the A component is selected from one of piperazine, 1-methylpiperazine, 1,4-diazepane, piperazine-1,4-dionium salt, 1-methylpiperazine-1,4-dionium salt, and 1,4-diazepane-1,4-dionium salt.

[0144] In some embodiments, the X component is selected from perchloric acid and / or perchlorate salts, the B component is selected from silver salts, and the A component is selected from one of piperazine, 1-methylpiperazine, 1,4-diazabicyclo[2.2.2]octane, piperazine-1,4-dialium salt, 1-methylpiperazine-1,4-dialium salt, and 1,4-diazabicyclo[2.2.2]octane-1,4-dialium salt.

[0145] In some embodiments, the X component is selected from perchloric acid and / or perchlorate salts, the B component is selected from silver salts, and the A component is selected from one of piperazine, 1,4-diazabicyclo[2.2.2]octane, 1,4-diazacycloheptane, piperazine-1,4-dialium salt, 1,4-diazabicyclo[2.2.2]octane-1,4-dialium salt, and 1,4-diazacycloheptane-1,4-dialium salt.

[0146] In some embodiments, the X component is selected from perchloric acid and / or perchlorate salts, the B component is selected from silver salts, and the A component is selected from 1-methylpiperazine, 1,4-diazabicyclo[2.2.2]octane, 1,4-diazacycloheptane, 1-methylpiperazine-1,4-dialium salt, 1,4-diazabicyclo[2.2.2]octane-1,4-dialium salt, and 1,4-diazacycloheptane-1,4-dialium salt.

[0147] In some embodiments, the X component is selected from perchloric acid and / or perchlorate, the B component is selected from silver salt, and the A component is selected from one of piperazine, 1,4-diazepane, piperazine-1,4-dionium salt, and 1,4-diazepane-1,4-dionium salt.

[0148] In some embodiments, the X component is selected from perchloric acid and / or perchlorate, the B component is selected from silver salt, and the A component is selected from one of 1-methylpiperazine, 1,4-diazepane, 1-methylpiperazine-1,4-dionium salt, and 1,4-diazepane-1,4-dionium salt.

[0149] In some embodiments, the X component is selected from perchloric acid and / or perchlorate, the B component is selected from silver salt, and the A component is selected from one of piperazine, 1-methylpiperazine, piperazine-1,4-dionium salt, and 1-methylpiperazine-1,4-dionium salt.

[0150] In some embodiments, the X component is selected from perchloric acid and / or perchlorate salts, the B component is selected from silver salts, and the A component is selected from one of piperazine, 1,4-diazabicyclo[2.2.2]octane, piperazine-1,4-dialium salt, and 1,4-diazabicyclo[2.2.2]octane-1,4-dialium salt.

[0151] In some embodiments, the X component is selected from perchloric acid and / or perchlorate salts, the B component is selected from silver salts, and the A component is selected from one of 1,4-diazabicyclo[2.2.2]octane, 1,4-diazacycloheptane, 1,4-diazabicyclo[2.2.2]octane-1,4-dialium salt, and 1,4-diazacycloheptane-1,4-dialium salt.

[0152] In some embodiments, the X component is selected from perchloric acid and / or perchlorate salts, the B component is selected from silver salts, and the A component is selected from one of 1-methylpiperazine, 1,4-diazabicyclo[2.2.2]octane, 1-methylpiperazine-1,4-dialium salt, and 1,4-diazabicyclo[2.2.2]octane-1,4-dialium salt.

[0153] In some embodiments, the X component is selected from perchloric acid and / or perchlorate salts, the B component is selected from ammonium salts or ammonia, and the A component is selected from 1-methylpiperazine, 1,4-diazacycloheptane, 1-methylpiperazine-1,4-dialium salt, 1-hydroxy-1,4-diazabicyclo[2.2.2]octane-1,4-dialium salt, 1-methyl-1,4-diazabicyclo[2.2.2]octane-1,4-dialium salt, and one of 1,4-diazacycloheptane-1,4-dialium salt.

[0154] In some embodiments, the X component is selected from perchloric acid and / or perchlorate salts, the B component is selected from ammonium salts or ammonia, and the A component is selected from 1-methylpiperazine, 1,4-diazacycloheptane, 1-methylpiperazine-1,4-dialium salt, 1-hydroxy-1,4-diazabicyclo[2.2.2]octane-1,4-dialium salt, and 1,4-diazacycloheptane-1,4-dialium salt.

[0155] In some embodiments, the X component is selected from perchloric acid and / or perchlorate salts, the B component is selected from ammonium salts or ammonia, and the A component is selected from 1-methylpiperazine, 1,4-diazacycloheptane, 1-methylpiperazine-1,4-dialium salt, 1-methyl-1,4-diazabicyclo[2.2.2]octane-1,4-dialium salt, and 1,4-diazacycloheptane-1,4-dialium salt.

[0156] In some embodiments, the X component is selected from perchloric acid and / or perchlorate, the B component is selected from ammonium salts or ammonia, and the A component is selected from one of 1-methylpiperazine, 1,4-diazepane, 1-methylpiperazine-1,4-dionium salt, and 1,4-diazepane-1,4-dionium salt.

[0157] In some embodiments of the present application, the A component is selected from any one, two or more of the above-mentioned A components, the B component is selected from any one, two or more of the above-mentioned B components, and / or the X component is selected from any one, two or more of the above-mentioned X components.

[0158] In some embodiments, the A component is selected from the group consisting of the compound ABX to be synthesized. 3 The A cation salts, the B component is selected from the compound ABX to be synthesized 3 The B cation salt or hydroxide, the X component is selected from the compound ABX to be synthesized 3 The acid or salt of the X anion in the reaction mixture, and the sum of the valence of the A cation and the valence of the B cation is three times the valence of the X anion.

[0159] In some embodiments, the polar solvent may be selected from one, two or more of water or alcohols.

[0160] In some embodiments, the polar solvent can be selected from one, two or more of water, ethanol and methanol.

[0161] In some embodiments, the polar solvent may be water.

[0162] In some embodiments of the present application, an energetic material is provided, including any of the above-mentioned embodiments, a combination of the compounds in any two or more of the above-mentioned embodiments, or a compound prepared by the method for preparing the compound in any of the above-mentioned embodiments, or a compound prepared by the combination of the methods for preparing the compound in any two or more of the above-mentioned embodiments. In some embodiments of the present application, a compound in any of the above-mentioned embodiments, a combination of the compounds in any two or more of the above-mentioned embodiments, or a compound prepared by the method for preparing the compound in any of the above-mentioned embodiments, or a compound prepared by the combination of the methods for preparing the compound in any two or more of the above-mentioned embodiments, is provided, and its use as an energetic material. In some embodiments of the present application, a compound in any of the above-mentioned embodiments, a combination of the compounds in any two or more of the above-mentioned embodiments, or a compound prepared by the method for preparing the compound in any of the above-mentioned embodiments, or a compound prepared by the combination of the methods for preparing the compound in any two or more of the above-mentioned embodiments, is provided, and its use in manufacturing energetic materials is provided.

[0163] In some of the above embodiments, the energetic material is a detonator, a secondary explosive, a propellant or a pyrotechnic composition.

[0164] In some embodiments, the B cation is selected from ammonium ions, and the energetic material is a high explosive or a propellant, such as a solid propellant.

[0165] In some embodiments, the B cations are selected from silver ions, and the energetic material is a primary explosive or a secondary explosive.

[0166] In some embodiments, the B cations are selected from potassium ions, and the energetic material is a high explosive or a pyrotechnic.

[0167] In some embodiments, the B cation is selected from ammonium ion, the A cation is selected from piperazine-1,4-dialium ion, 1-methylpiperazine-1,4-dialium ion, 1,4-diazacycloheptane-1,4-dialium ion, 1-hydroxy-1,4-diazabicyclo[2.2.2]octanammonium ion or 1-methyl-1,4-diazabicyclo[2.2.2]octan-1,4-dialium ion, the X ion is selected from perchlorate ion, and the energetic material is a high explosive or a propellant, such as a solid propellant.

[0168] In some embodiments, the B cation is selected from silver ions, the A cation is selected from piperazine-1,4-dionium ion, 1-methylpiperazine-1,4-dionium ion, 1,4-diazacycloheptane-1,4-dionium ion or 1,4-diazabicyclo[2.2.2]octane-1,4-dionium ion, the X ion is selected from perchlorate ions, and the energetic material is a detonator or a secondary explosive.

[0169] In some embodiments, the B cation is selected from potassium ion, the A cation is selected from piperazine-1,4-dionium ion or 1,4-diazepane-1,4-dionium ion, the X ion is selected from perchlorate ion, and the energetic material is a high explosive or a pyrotechnic composition.

[0170] In at least some embodiments of the present application, one, two or more compounds are non-volatile, can be stored for a long time without decomposition, and do not absorb moisture; they have a single crystallinity at room temperature, the raw materials are cheap and easy to obtain, the production process is simple, and they can be prepared safely and in large quantities. BRIEF DESCRIPTION OF THE DRAWINGS

[0171] Figure 1 A type of perovskite compound ABX 3 Schematic diagram of the crystal structure.

[0172] Figure 2 A type of perovskite compound ABX 3 Schematic diagram of the crystal structure.

[0173] Figure 3 A type of perovskite compound ABX 3 Schematic diagram of the crystal structure.

[0174] Figure 4 A type of perovskite compound ABX 3 Schematic diagram of the crystal structure.

[0175] Figure 5 The powder X-ray diffraction pattern of the compound PAP-4 of Example 1.

[0176] Figure 6 This is the differential thermal analysis curve of the compound PAP-4 in Example 1.

[0177] Figure 7 This is the powder X-ray diffraction pattern of the compound PAP-M4 of Example 2.

[0178] Figure 8 This is the differential thermal analysis curve of the compound PAP-M4 of Example 2.

[0179] Fig. 9 This is the powder X-ray diffraction pattern of the compound PAP-H4 of Example 3.

[0180] Fig.10 This is the differential thermal analysis curve of the compound PAP-H4 in Example 3.

[0181] Fig.11 This is the powder X-ray diffraction pattern of the compound DAP-04 of Example 4.

[0182] Fig.12This is the differential thermal analysis curve of the compound DAP-O4 of Example 4.

[0183] Fig.13 This is the powder X-ray diffraction pattern of the compound DAP-M4 of Example 5.

[0184] Fig.14 This is the differential thermal analysis curve of the compound DAP-M4 of Example 5.

[0185] Fig.15 This is the powder X-ray diffraction pattern of the compound PAP-5 of Example 6.

[0186] Fig.16 This is the differential thermal analysis curve of the compound PAP-5 of Example 6.

[0187] Fig.17 This is the powder X-ray diffraction pattern of the compound PAP-M5 of Example 7.

[0188] Fig.18 This is the differential thermal analysis curve of the compound PAP-M5 of Example 7.

[0189] Fig.19 This is the powder X-ray diffraction pattern of the compound PAP-H5 of Example 8.

[0190] Fig. 20 This is the differential thermal analysis curve of the compound PAP-H5 of Example 8.

[0191] Fig.21 This is the powder X-ray diffraction pattern of the compound DAP-5 of Example 9.

[0192] Fig. 22 This is the differential thermal analysis curve of the compound DAP-5 of Example 9.

[0193] Fig.23 This is the powder X-ray diffraction pattern of the compound PAP-H2 of Example 11.

[0194] Fig.24 This is the differential thermal analysis curve of the compound PAP-H2 in Example 11. DETAILED DESCRIPTION

[0195] The inventor designed a series of ABX 3 Ternary crystalline energetic compounds with general chemical formula and perovskite-type structural characteristics are studied, and their use as single energetic materials in the field of energetic materials is studied.

[0196] ABX 3 X in the formula is at least one anionic energetic group. Energetic groups refer to explosive groups. Common explosive groups include, but are not limited to, ClO3 - , ClO 4 - ,IO 4 - 、NO 3 - 、ONC - , azo group, azide ion, nitro group and other groups.

[0197] ABX 3 For example, for X, one or more ions may be included, for example, 2, 3, 4, 5, 6, 7, 8, 9, 10 ... X ions may exist simultaneously. The same is true for A and B. When the perovskite includes more than one A cation, different A cations may be distributed on the A site in an ordered or disordered manner. When the perovskite includes more than one B cation, different B cations may be distributed on the B site in an ordered or disordered manner. When the perovskite includes more than one X anion, different X anions may be distributed on the X site in an ordered or disordered manner.

[0198] Based on such properties, the phrases "X is at least one ... group / ion", "A is at least one ... group / ion", "B is at least one ... group / ion", "X is selected from ...", "A is selected from ...", "B is selected from ...", etc., should be understood as, for example, for X, in ABX 3 The three-dimensional skeleton contains many X sites, each of which is composed of an ion. In the three-dimensional skeleton, multiple X sites can be composed of the same ion or different ions. When composed of different ions, at least some sites (or most of the sites) are ... groups / ions. This does not exclude the possibility that the entire ABX 3 In the three-dimensional framework, there are a few sites that may not be the aforementioned ... groups / ions or some other impurity ions, as long as the number of these sites does not affect the overall performance to a large extent. The said minority sites can be, for example, less than 50% by mole, such as no more than 40%, 30%, 25%, 20%, 15%, 10%, 9%, 8%, 7%, 6%, 5%, 4%, 3%, 2% or 1%. The same is true for A and B.

[0199] This application carries out a variety of identification and characterization methods including powder X-ray single crystal structure characterization test, X-ray powder diffraction identification, differential thermal analysis (DTA) test characterization, impact and friction sensitivity test characterization, detonation parameter (detonation heat / detonation pressure / detonation velocity value) calculation, etc.

[0200] In some embodiments, the perovskite compound ABX3 The synthesis of can be carried out according to the synthesis method of the present application. In some embodiments, the perovskite compound ABX 3 The synthesis of the perovskite compound (C 6 H 14 N 2 )[K(ClO 4 ) 3 ]'s synthesis method (ZMJin, YJPan, XFLi, MLHu, L.Shen, J.Mol.Struct., 2003, 660, 67).

[0201] The compounds provided in the examples of the present application are: Example 1: (C 4 H 12 N 2 )[NH 4 (ClO 4 ) 3 ](PAP-4), Example 2: (C 5 H 14 N 2 )[NH 4 (ClO 4 ) 3 ](PAP-M4), Example 3: (C 5 H 14 N 2 )[NH 4 (ClO 4 ) 3 ](PAP-H4), Example 4: (C 6 H 14 N 2 O)[NH 4 (ClO 4 ) 3 ](DAP-04), Example 5: (C 7 H 16 N 2 )[NH 4 (ClO 4 ) 3 ](DAP-M4), Example 6: (C 4 H 12 N 2 )[Ag(ClO 4 ) 3 ](PAP-5), Example 7: (C 5 H 14 N 2 )[Ag(ClO 4 ) 3](PAP-M5), Example 8: (C 5 H 14 N 2 )[Ag(ClO 4 ) 3 ](PAP-H5), Example 9: (C 6 H 14 N 2 O)[Ag(ClO 4 ) 3 ](DAP-5), Example 10: (C 4 H 12 N 2 )[K(ClO 4 ) 3 ](PAP-2) and Example 11: (C 5 H 14 N 2 )[K(ClO 4 ) 3 ](PAP-H2).

[0202] A type of perovskite compound ABX 3 The crystal structure diagram of Figure 1 .like Figure 1 It can be seen that the cation at the B site (for example, an ammonium ion) is connected to six adjacent anions at the X site, and each X site anion is connected to two adjacent B site cations, thereby forming a three-dimensional anion skeleton composed of cubic cage units; the organic cation at the A site is filled in the pores of each cubic cage unit.

[0203] A type of perovskite compound ABX 3 The crystal structure diagram of Figure 2 .like Figure 2 It can be seen that the cation at the B site (for example, a silver ion) is connected to six adjacent anions at the X site, and each X site anion is connected to two adjacent B site ions, thereby forming a three-dimensional anion skeleton composed of cubic cage units; the organic cation at the A site is filled in the pores of each cubic cage unit.

[0204] A type of perovskite compound ABX 3 The crystal structure diagram of Figure 3 .like Figure 3 It can be seen that the cation at the B site (for example, a silver ion) is surrounded by six anions at the X site to form a BX 6 Octahedral, adjacent cations are connected by three μ 2 -Anions are connected to form a one-dimensional chain in the b-axis direction, and the organic cations at the A site fill in the space between the chains.

[0205] A type of perovskite compound ABX 3 The crystal structure diagram of Figure 4 .like Figure 4 It can be seen that the cation at the B site (for example, a potassium ion) is connected to six adjacent anions at the X site, and each X site anion is connected to two adjacent B site cations, thereby forming a three-dimensional anion skeleton composed of cubic cage units; the organic cation at the A site is filled in the pores of each cubic cage unit.

[0206] The single crystal structure data of PAP-4, PAP-M4 and DAP-O4 were obtained by Rigaku XtaLAB P300DS single crystal diffractometer (Cu-K α , ). The single crystal structure data of PAP-H4 and DAP-M4 were obtained on an Agilent SuperNova single crystal diffractometer (Mo-K α , ) was measured. X-ray powder diffraction data were obtained on an Advance D8 diffractometer (θ-2θ scanning mode, Cu-K α ). The differential thermal analysis data were measured on the DTA 552-EX explosion-proof differential thermal analyzer (DTA) of Edison Instruments, USA. The impact and friction sensitivity were measured on the BFH 10BAM drop weight impact sensitivity meter and the FSKM10 BAM friction sensitivity meter respectively according to the United Nations standards for the transportation of dangerous goods.

[0207] The single crystal structure data of PAP-5 and DAP-5 were obtained by Rigaku XtaLAB P300DS single crystal diffractometer (Mo-K α , The single crystal structure data of PAP-M5 and PAP-H5 were measured at 223K on Rigaku XtaLAB P300DS single crystal diffractometer (Cu-K α , )298 K. X-ray powder diffraction data were obtained on an Advance D8 diffractometer (θ-2θ scanning mode, Cu-K α ). The differential thermal analysis data were measured on the DTA 552-EX explosion-proof differential thermal analyzer (DTA) of Edison Instruments, USA. The impact and friction sensitivities were measured on the BFH10BAM drop weight impact sensitivity meter and the FSKM10 BAM friction sensitivity meter respectively according to the United Nations standards for the transportation of dangerous goods.

[0208] The single crystal structure data of PAP-2 were obtained by Agilent SuperNova single crystal diffractometer (Cu-K α , ) was measured, and the single crystal structure data of PAP-H2 was obtained by Rigaku XtaLAB P300DS single crystal diffractometer (Cu-K α , ). X-ray powder diffraction data were obtained on an Advance D8 diffractometer (θ-2θ scanning mode, Cu-K α ). The differential thermal analysis data were measured on the DTA 552-EX explosion-proof differential thermal analyzer (DTA) of Edison Instruments, USA. The impact and friction sensitivity were measured on the BFH 10BAM drop weight impact sensitivity meter and the FSKM10 BAM friction sensitivity meter respectively according to the United Nations standards for the transportation of dangerous goods.

[0209] In one embodiment, the perovskite compound is (C 4 H 12 N 2 )[NH 4 (ClO 4 ) 3 ] (denoted as PAP-4), the compound crystallizes at 298K in the cubic Fm3c space group, with unit cell parameters Powder X-ray diffraction (Cu-K α The diffraction angle 2θ of the ionomer (radioactive ray) occurs at about 12.10±0.2°, 17.17±0.2°, 21.03±0.2°, 24.33±0.2°, 27.27±0.2°, 29.95±0.2°, 34.70±0.2°, 36.30±0.2°, 36.89±0.2°, 40.95±0.2°, 42.81±0.2°, 44.67±0.2°, 47.95±0.2°. The results of differential thermal analysis show that the peak temperature of thermal decomposition of the compound is 288.2°C. The method of calculating detonation parameters reported in the literature is adopted, and the density functional DFT theory and KJ empirical formula are used to obtain the detonation heat, detonation velocity and detonation pressure of the energetic compound, which are 6.00kJ / g, 8.63km / s and 32.4GPa respectively. Using density functional theory (DFT) and EXPLO5 software, the formation enthalpy and theoretical specific impulse of the energetic compound were obtained to be -537.7 kJ / mol and 264.2 s, respectively.

[0210] In one embodiment, the perovskite compound is (C 5 H 14 N 2 )[NH 4 (ClO 4 ) 3] (denoted as PAP-M4), the compound crystallizes at 298K in the Pnma space group of the orthorhombic system, with unit cell parameters Powder X-ray diffraction (Cu-K α The diffraction angles 2θ of the rays) are approximately: 7.45±0.2°, 9.68±0.2°, 12.15±0.2°, 13.57±0.2°, 15.45±0.2°, 16.53±0.2°, 17.35±0.2°, 18.34±0.2°, 18.86±0.2°, 20.86±0.2°, 21.88±0.2°, 22.95±0.2°, 23.72±0.2°, 24.31±0.2°, 25.15±0.2°, 26.97±0.2°, The results of differential thermal analysis show that the peak temperature of thermal decomposition of the compound is 323.1℃. The results of friction sensitivity characterization show that PAP-M4 is sensitive to friction sensitivity (FS ≤6N), and the results of impact sensitivity characterization show that PAP-M4 is insensitive to impact sensitivity (IS=30J). The method of calculating detonation parameters reported in the literature was adopted, and the density functional DFT theory and KJ empirical formula were used to obtain the detonation heat, detonation velocity and detonation pressure of the energetic compound, which were 5.14kJ / g, 8.31km / s and 30.3GPa respectively. The density functional DFT theory and EXPLO5 software were used to obtain the formation enthalpy and theoretical specific impulse of the energetic compound, which were -859.9kJ / mol and 241.2s respectively.

[0211] In one embodiment, the perovskite compound is (C 5 H 14 N 2 )[NH 4 (ClO 4 ) 3 ](denoted as PAP-H4), the compound crystallized at 223K in the monoclinic P2 1 / n space group, unit cell parameters β=90.075(3)°, powder X-ray diffraction (Cu-K αThe diffraction angles 2θ of the rays) are approximately: 6.14±0.2°, 7.66±0.2°, 12.25±0.2°, 13.70±0.2°, 14.86±0.2°, 16.58±0.2°, 17.41±0.2°, 18.29±0.2°, 19.05±0.2°, 20.70±0.2°, 21.86±0.2°, 22.27±0.2°, 22.99±0.2°, 23.37±0.2°, 24.50±0.2°、24.80±0.2°、25.29±0.2°、25.93±0.2°、26.50±0.2°、27.74±0.2°、28.31±0.2°、29.32±0.2°、29.95±0.2°、 30.48±0.2°、30.83±0.2°、31.52±0.2°、33.36±0.2°、34.07±0.2°、35.13±0.2°、35.64±0.2°、36.20±0.2°、36.62±0.2°、 37.11±0.2°, 37.91±0.2°, 39.42±0.2°, 39.97±0.2°, 41.93±0.2°. The test results of differential thermal analyzer show that the peak temperature of thermal decomposition of the compound is 348.9℃. The results of friction sensitivity characterization show that PAP-H4 is sensitive to friction sensitivity (FS=6N), and the results of impact sensitivity characterization show that PAP-H4 is insensitive to impact sensitivity (IS=27.5J). The method of calculating detonation parameters reported in the literature was adopted, and the detonation heat, detonation velocity and detonation pressure of the energetic compound were obtained by using density functional DFT theory and KJ empirical formula, which were 5.76kJ / g, 8.76km / s and 34.3GPa respectively. The formation enthalpy and theoretical specific impulse of the energetic compound were obtained by using density functional DFT theory and EXPLO5 software, which were -600.4kJ / mol and 255.4s respectively.

[0212] In one embodiment, the perovskite compound is (C 6 H 14 N 2 O)[NH 4 (ClO 4 ) 3 ](denoted as DAP-O4), the compound crystallizes in the cubic system at 298K Space group, unit cell parameters β=90°, powder X-ray diffraction at room temperature (Cu-K αThe diffraction angles 2θ of DAP-O4 (2θ) occurred at about 12.06±0.2°, 20.90±0.2°, 24.15±0.2°, 27.05±0.2°, 29.7±0.2°, 34.38±0.2°, 35.99±0.2°, 36.52±0.2°, 38.60±0.2°, 40.52±0.2°, 42.42±0.2°, and 49.36±0.2°. The results of differential thermal analysis showed that the peak temperature of thermal decomposition of the compound was 352.0℃. The results of friction sensitivity characterization showed that DAP-O4 was sensitive to friction sensitivity (FS<5N), and the results of impact sensitivity characterization showed that DAP-O4 was insensitive to impact sensitivity (IS=17.5J). The detonation parameters were calculated by using the method reported in the literature, using the density functional theory DFT theory and the KJ empirical formula to obtain the detonation heat, detonation velocity and detonation pressure of the energetic compound, which were 6.21 kJ / g, 8.90 km / s and 35.7 GPa respectively. The formation enthalpy and theoretical specific impulse of the energetic compound were obtained by using the density functional theory DFT theory and EXPLO5 software, which were -436.1 kJ / mol and 262.4 s respectively.

[0213] In one embodiment, the perovskite compound is (C 7 H 16 N 2 )[NH 4 (ClO 4 ) 3 ] (denoted as DAP-M4), which crystallized at 298K in the monoclinic P2 1 Space group, unit cell parameters β=89.856(1)°, powder X-ray diffraction at room temperature (Cu-K αThe diffraction angles 2θ of the rays) are approximately: 9.94±0.2°, 11.81±0.2°, 11.44±0.2°, 17.07±0.2°, 18.29±0.2°, 20.00±0.2°, 21.03±0.2°, 23.90±0.2°, 24.39±0.2°, 25.71±0.2°, 26.64±0.2°, 27.35±0.2°, 28.00±0.2°, 28.43±0.2°, The results of differential thermal analysis show that the peak temperature of thermal decomposition of the compound is 364.0℃. The results of friction sensitivity characterization show that DAP-M4 is relatively sensitive to friction sensitivity (FS = 10N), and the results of impact sensitivity characterization show that DAP-M4 is slightly sensitive to impact sensitivity (IS = 7.5J). The method reported in the literature was used to calculate the detonation parameters. The density functional DFT theory and KJ empirical formula were used to obtain the detonation heat, detonation velocity and detonation pressure of the energetic compound, which were 4.99kJ / g, 8.09km / s and 28.8GPa, respectively. The density functional DFT theory and EXPLO5 software were used to obtain the formation enthalpy and theoretical specific impulse of the energetic compound, which were -839.1kJ / mol and 225.2s, respectively.

[0214] In one embodiment, the perovskite compound is (C 4 H 12 N 2 )[Ag(ClO 4 ) 3 ](denoted as PAP-5), the compound crystallized at 223K in the monoclinic P2 1 / c space group, unit cell parameters β=91.7815(19)°, powder X-ray diffraction (Cu-K αThe diffraction angles 2θ of the rays) are approximately: 12.88±0.2, 13.43±0.2°, 14.64±0.2°, 17.68±0.2°, 18.35±0.2°, 18.73±0.2°, 19.78±0.2°, 21.82±0.2°, 22.54±0.2°, 22.90±0.2°, 24.07±0.2°, 25.66±0.2°, 26.44±0.2°, 26.80±0.2°, 28.11±0.2°、28.74±0.2°、29.32±0.2°、30.01±0.2°、30.83±0.2°、31.56±0.2°、32.40±0.2°、32.70±0.2°、35.50±0.2°、 36.89±0.2°、37.73±0.2°、38.52±0.2°、38.79±0.2°、39.24±0.2°、39.83±0.2°、40.24±0.2°、40.58±0.2°、41.58±0.2°、 42.36±0.2°, 42.99±0.2°, 43.81±0.2°, 44.16±0.2°, 44.89±0.2°, 45.83±0.2°, 46.53±0.2°, 47.16±0.2°, 47.51±0.2°, 48.14±0.2°, 48.65±0.2°, 49.04±0.2°, 49.77±0.2°. The test results of differential thermal analyzer showed that the peak temperature of thermal decomposition of the compound was 341.6℃. The friction sensitivity characterization results showed that PAP-5 was sensitive to friction sensitivity (FS≤5N). The method for calculating detonation parameters reported in the literature was adopted, and the density functional theory (DFT) and KJ empirical formula were used to obtain the detonation heat, detonation velocity and detonation pressure of the energetic compound, which were 4.88 kJ / g, 8.96 km / s and 42.4 GPa, respectively.

[0215] In one embodiment, the perovskite compound is (C 5 H 14 N 2 )[Ag(ClO 4 ) 3 ] (denoted as PAP-M5), the compound crystallizes in the Pnma space group of the orthorhombic system at 298K, and the unit cell parameters are Powder X-ray diffraction (Cu-K αThe diffraction angles of the rays) occurred at 2θ of approximately 8.74±0.2°, 9.72±0.2°, 11.61±0.2°, 12.33±0.2°, 12.76±0.2°, 14.60±0.2°, 15.76±0.2°, 17.02±0.2°, 17.43±0.2°, 17.78±0.2°, 18.56±0.2°, 19.60±0.2° , 20.60±0.2°, 24.82±0.2°, 25.68±0.2°, 26.64±0.2°, 27.52±0.2°, 27.99±0.2°, 28.56±0.2°, 29.46±0.2°, 30.62±0.2°, 31.03±0.2°, 31.54±0.2°, 32.21±0.2°, 33.97±0.2°, 34.48±0.2°, 35.50±0.2°, 36.13±0.2°, 37.40±0.2°, 37.93±0.2°, 38.24±0.2°, 38.91±0.2°, 39.46±0.2°, 40.99±0.2°, 41.95±0.2°, 43.08±0.2°, 44.36±0.2°, 45.22±0.2°, 46.08±0.2°, 46.71±0.2°, 48.51±0.2°, 49.02±0.2°, 49.79±0.2°. The results of differential thermal analyzer test show that the peak temperature of thermal decomposition of the compound is 308.3℃. The sensitivity test results show that PAP-M5 is sensitive to friction (FS≤5N). The method of calculating detonation parameters reported in the literature was adopted, and the density functional theory (DFT) and KJ empirical formula were used to obtain the detonation heat, detonation velocity and detonation pressure of the energetic compound, which were 5.42 kJ / g, 8.73 km / s and 39.2 GPa respectively.

[0216] In one embodiment, the perovskite compound is (C 5 H 14 N 2 )[Ag(ClO 4 ) 3 ](denoted as PAP-H5), the compound crystallized at 298K in the monoclinic P2 1 / n space group, unit cell parameters β=90.345(2)°, powder X-ray diffraction at room temperature (Cu-K αThe diffraction angles 2θ of the rays) are approximately: 10.00±0.2°, 11.33±0.2°, 14.37±0.2°, 16.56±0.2°, 18.98±0.2°, 20.39±0.2°, 20.66±0.2°, 21.66±0.2°, 22.62±0.2°, 23.01±0.2°, 23.62±0.2°, 25.05±0.2°, 25.60±0.2°, 26.09±0.2°, 26.60±0.2°、27.21±0.2°、27.66±0.2°、28.19±0.2°、29.03±0.2°、29.85±0.2°、30.93±0.2°、31.81±0.2°、32.09±0.2°、 32.87±0.2°、33.15±0.2°、33.5±0.2°、34.68±0.2°、35.54±0.2°、36.58±0.2°、37.07±0.2°、38.20±0.2°、38.56±0.2°、 39.89±0.2°, 40.52±0.2°, 41.42±0.2°, 42.87.08±0.2°, 44.50±0.2°, 47.93±0.2°, 49.06±0.2°, 49.85±0.2°. The test results of differential thermal analyzer show that the peak temperature of thermal decomposition of the compound is 328.7℃. The sensitivity test results show that PAP-H5 is sensitive to friction (FS≤5 N). The method of calculating detonation parameters reported in the literature was adopted, and the density functional DFT theory and KJ empirical formula were used to obtain the detonation heat, detonation velocity and detonation pressure of the energetic compound, which were 5.36kJ / g, 8.69km / s and 38.7GPa respectively.

[0217] In one embodiment, the perovskite compound is (C 6 H 14 N 2 )[Ag(ClO 4 ) 3 ] (denoted as DAP-5), the compound crystallizes at 223K in the cubic Pa-3 space group, with unit cell parameters Powder X-ray diffraction (Cu-K αThe diffraction angles 2θ of the rays) are approximately: 12.46±0.2°, 13.90±0.2°, 17.62±0.2°, 18.72±0.2°, 21.64±0.2°, 23.41±0.2°, 25.06±0.2°, 25.83±0.2°, 28.06±0.2°, 28.75±0.2°, 30.83±0.2°, 31.48±0.2°, 33.90±0.2°, 34.53±0.2°, 35.72±0.2°, 36.29±0.2°, 37.41±0.2°, 37.96±0.2°, 39.06±0.2°, 40.11±0.2°, 40.62±0.2°, 41.15±0.2°, 41.68±0.2°, 42.13±0.2°, 42.76±0.2°, 44.12±0.2°, 44.58±0.2°, 45.09±0.2°, 46.03±0.2°, 46.15±0.2°, 46.64±0.2°, 47.88±0.2°, 47.98±0.2°, 48.32±0.2°, 49.24±0.2°. The results of differential thermal analyzer test showed that the peak temperature of thermal decomposition of the compound was 313.7℃. The results of sensitivity test showed that DAP-5 was sensitive to impact and friction (IS=3J, FS≤5N). The method for calculating detonation parameters reported in the literature was adopted, and the density functional theory (DFT) and KJ empirical formula were used to obtain the detonation heat, detonation velocity and detonation pressure of the energetic compound, which were 4.76 kJ / g, 8.59 km / s and 38.5 GPa, respectively.

[0218] In one embodiment, the perovskite compound is (C 4 H 12 N 2 )[K(ClO 4 ) 3 ] (denoted as PAP-2), which crystallizes in the orthorhombic Pbcm space group at 284(17)K, with unit cell parameters α=β=γ=90°, powder X-ray diffraction (Cu-K αThe diffraction angles 2θ of the rays) are approximately: 8.55±0.2, 12.52±0.2°, 12.65±0.2°, 14.03±0.2°, 15.29±0.2°, 17.15±0.2°, 17.83±0.2°, 18.32±0.2°, 19.40±0.2°, 20.25±0.2°, 20.48±0.2°, 21.23±0.2°, 21.36±0.2°, 22.32±0.2°, 22.84±0.2°, 23.27±0.2°, 23.94±0.2°, 25.19±0.2°, 25.45±0.2°, 26.53±0.2°, 26.90±0.2°, 27.34±0.2°, 27.46±0.2°, 27.92±0.2°, 28.20±0.2°, 28.28±0.2°, 28.46±0.2°, 28.87±0.2°, 28.97±0.2°, 29.68±0.2°, 30.34±0.2°, 30.85±0.2°, 31.54±0.2°, 31.73±0.2°, 31.76±0.2°, 31.86±0.2°, 32.24±0.2°, 32.51±0.2°, 32.70±0.2°, 33.34±0.2°, 33.62±0.2°, 34.41±0.2°, 34.69±0.2°, 35.19±0.2°, 35.95±0.2°, 36.12±0.2°, 36.53±0.2°, 37.06±0.2°, 37.37±0.2°, 37.70±0.2°, 38.10±0.2°, 38.25±0.2°, 38.59±0.2°, 38.73±0.2°, 38.94±0.2°, 39.38±0.2°, 39.51±0.2°, 40.05±0.2°, 40.37±0.2°, 40.73±0.2°, 40.98±0.2°, 41.13±0.2°, 41.64±0.2°, 42.04±0.2°, 42.51±0.2°, 42.98±0.2°, 43.23±0.2°, 43.52±0.2°, 43.76±0.2°, 44.20±0.2°, 44.56±0.2°, 44.91±0.2°, 45.29±0.2°, 45.56±0.2°, 45.73±0.2°, 46.27±0.2°, 46.46±0.2°, 46.85±0.2°, 47.24±0.2°, 47.59±0.2°, 47.81±0.2°, 48.24±0.2°, 48.86±0.2°, 49.02±0.2°, 49.62±0.2°, and 49.79±0.2°.The method reported in the literature to calculate detonation parameters was adopted, and the density functional theory (DFT) and KJ empirical formula were used to obtain the detonation heat, detonation velocity and detonation pressure of the energetic compound, which were 6.29 kJ / g, 8.78 km / s and 36.6 GPa, respectively.

[0219] In one embodiment, the perovskite compound is (C 5 H 14 N 2 )[K(ClO 4 ) 3 ] (denoted as PAP-H2), the compound crystallizes at 298K in the Pbca space group of the orthorhombic system, with unit cell parameters Powder X-ray diffraction (Cu-K αThe diffraction angles of the rays) occur at 2θ: 8.44±0.2°, 11.96±0.2°, 12.461±0.2°, 12.68±0.2°, 13.84±0.2°, 14.66±0.2°, 16.78±0.2°, 17.46±0.2°, 18.40±0.2°, 19.36±0.2°, 19.82±0.2°, 20.76±0.2°, 22.00±0.2°, 22.40±0.2°, 22.74±0.2°, 24.04±0.2°, 24.42±0.2°、25.08±0.2°、25.46±0.2°、25.82±0.2°、26.14±0.2°、26.48±0.2°、27.16±0.2°、27.88±0.2°、28.24±0.2°、 28.86±0.2°、29.04±0.2°、29.54±0.2°、29.76±0.2°、30.44±0.2°、30.72±0.2°、31.02±0.2°、31.20±0.2°、31.64±0.2°、 32.24±0.2°, 32.76±0.2°, 33.08±0.2°, 33.24±0.2°, 33.60±0.2°, 34.20±0.2°, 34.36±0.2°, 35.02±0.2°, 35.32±0.2°, 35.50±0.2°, 35.72±0.2°, 35.84±0.2°, 36.04±0.2°, 36.38±0.2°, 36.58±0.2°, 37.38±0.2°, 37.54±0.2°, 37.80±0.2°, 38.04±0.2°、38.30±0.2°、38.52±0.2°、38.68±0.2°、38.78±0.2°、39.28±0.2°、39.64±0.2°、39.84±0.2°、40.26±0.2°、 40.60±0.2°、41.04±0.2°、41.32±0.2°、41.52±0.2°、41.68±0.2°、42.36±0.2°、43.16±0.2°、43.36±0.2°、44.22±0.2°、 44.66±0.2°, 44.86±0.2°, 45.50±0.2°, 45.80±0.2°, 46.04±0.2°, 46.44±0.2°, 36.68±0.2°, 46.90±0.2°, 47.28±0.2°, 47.76±0.2°, 47.94±0.2°, 48.08±0.2°, 48.28±0.2°, 48.70±0.2°, 48.94±0.2°, 49.24±0.2°, and 49.44±0.2°.The results of differential thermal analyzer test show that the peak temperature of thermal decomposition of the compound is 367.4℃. The results of sensitivity test show that PAP-H2 is insensitive to impact and sensitive to friction. The impact sensitivity and friction sensitivity of PAP-H2 are IS=27.5J and FS=7N respectively. The detonation heat, detonation velocity and detonation pressure of the energetic compound are obtained by using the method reported in the literature to calculate the detonation parameters, density functional DFT theory and KJ empirical formula, which are 5.32kJ / g, 8.17km / s and 31.1GPa respectively.

[0220] Example 1

[0221] (C 4 H 12 N 2 )[NH 4 (ClO 4 ) 3 Synthesis and testing of ](PAP-4)

[0222] Synthesis method:

[0223] 1) Add 5.74 g of 70%–72% perchloric acid solution to 15 mL of water, then add 2.35 g of ammonium perchlorate while stirring, and stir at room temperature for 5 min;

[0224] 2) Dissolve 1.72 g of anhydrous piperazine in 5 mL of water;

[0225] 3) The solutions of step 1) and step 2) were mixed, heated to 80° C. and stirred for 10 min, filtered, the precipitate was washed with ethanol, and vacuum dried to obtain a solid powder, which was identified as pure phase of PAP-4 by X-ray powder diffraction, with a yield of 80%.

[0226] Powder X-ray diffraction identification spectrum:

[0227] The powder X-ray diffraction pattern at room temperature is shown in Figure 5 .

[0228] Single crystal structure characterization test:

[0229] Detailed crystal determination data are shown in Table 1.

[0230] Table 1 Crystal determination data of PAP-4

[0231]

[0232]

[0233] [a] R 1 =Σ||F o |-|F c || / Σ|F o |;[b] wxya 2 ={Σw[(F o ) 2 -(F c ) 2 ] 2 / Σw[(F o ) 2 ] 2} 1 / 2 ;

[0234] Differential thermal analysis (DTA) characterization of PAP-4:

[0235] The DTA curve of PAP-4 is as follows Figure 6 As shown. Figure 6 It can be seen that the powdered energetic compound PAP-4 decomposes at a decomposition peak temperature of 288.2°C and the decomposition peak is sharp and decomposes rapidly.

[0236] Density functional theory (DFT) was used to obtain the detonation heat, detonation pressure, and detonation velocity of the energetic compound PAP-4:

[0237] The decomposition heat of PAP-4 (decomposition enthalpy ΔH det ) Density functional theory (DFT) calculation (J.Am.Chem.Soc.2012,134,1422) is about 1.43 kcal / g. According to the Kamlet-Jacob formula, the detonation velocity of PAP-4 is about 8.63 km / s and the detonation pressure is about 32.4 GPa.

[0238] The theoretical specific impulse of energetic compound PAP-4 calculated by DFT theory and EXPLO5 software:

[0239] The formation enthalpy of PAP-4 is about -537.7 kJ / mol by density functional theory (DFT) calculation (J.Am.Chem.Soc.2012,134,1422). Substituting the formation enthalpy into EXPLO5 v.6.04.02, the theoretical specific impulse of PAP-4 is 264.2 s. For comparison, the (C 6 H 14 N 2 )[NH 4 (ClO 4 ) 3 ]The theoretical formation enthalpy of (DAP-4) under the same conditions is -484.0 kJ / mol. Substituting the formation enthalpy into EXPLO5v.6.04.02, the theoretical specific impulse value of DAP-4 is calculated to be 253.5 s.

[0240] The amount of gas produced per mole of PAP-4:

[0241] Regarding the products of the complete explosion of energetic materials in an oxygen-free environment, according to the literature (J.Am.Chem.Soc.2012,134,1422; J.Phys.Chem. A.2014,118,4575; Chem.Eur.J.2016,22,1141), the decomposition products are: gaseous substances such as nitrogen, hydrogen halides, water and carbon dioxide, as well as solid substances such as metal chlorides and elemental carbon (if the oxygen atoms are not enough to completely convert all carbon atoms into carbon dioxide). Therefore, after a complete explosion of 1 mol of PAP-4 in an oxygen-free environment, 13.75 mol of gaseous substances can be produced, and 3.25 mol of elemental carbon will remain. After mixing with sufficient oxidant (such as the commonly used NH 4 C1O 4 ), PAP-4 completely explodes without leaving any solid residue.

[0242] Example 2

[0243] (C 5 H 14 N 2 )[NH 4 (ClO 4 ) 3 Synthesis and testing of ](PAP-M4)

[0244] Synthesis method:

[0245] 1) Add 5.74 g of 70%–72% perchloric acid solution to 15 mL of water, then add 2.35 g of ammonium perchlorate while stirring, and stir at room temperature for 5 min;

[0246] 2) Add 2.00 g of 1-methylpiperazine to 5 mL of water and dissolve;

[0247] 3) The solutions of step 1) and step 2) were mixed, stirred for 10 min, filtered, the precipitate was washed with ethanol, and vacuum dried to obtain a solid powder, which was identified as pure phase PAP-M4 by X-ray powder diffraction, with a yield of 80%.

[0248] Powder X-ray diffraction identification spectrum:

[0249] The powder X-ray diffraction pattern at room temperature is shown in Figure 7 .

[0250] Single crystal structure characterization test:

[0251] Detailed crystal determination data are shown in Table 2.

[0252] Table 2 Crystal determination data of PAP-M4

[0253]

[0254] [a] R 1 =Σ||F o |-|F c || / Σ|F o |; [b] wxya 2 ={Σw[(F o ) 2 -(F c ) 2 ] 2 / Σw[(F o ) 2 ] 2} 1 / 2 ;

[0255] Differential thermal analysis (DTA) characterization of PAP-M4:

[0256] The DTA curve of PAP-M4 is as follows Figure 8 As shown. Figure 8 It can be seen that the powdered energetic compound PAP-M4 decomposes at a decomposition peak temperature of 323.1°C and the decomposition peak is sharp and decomposes rapidly.

[0257] Density functional theory (DFT) obtains the detonation heat, detonation pressure and detonation velocity of the energetic compound PAP-M4:

[0258] The decomposition heat value (decomposition enthalpy ΔH det ) Density functional theory (DFT) calculation (J.Am.Chem.Soc.2012,134,1422) is about 1.23 kcal / g. According to the Kamlet-Jacob formula, the detonation velocity of PAP-M4 is about 8.31 km / s and the detonation pressure is about 30.3 GPa.

[0259] The theoretical specific impulse of energetic compound PAP-M4 calculated by DFT theory and EXPLO5 software:

[0260] The formation enthalpy of PAP-M4 is about -859.9 kJ / mol by density functional theory (DFT) calculation (J.Am.Chem.Soc.2012,134,1422). Substituting the formation enthalpy into EXPLO5 v.6.04.02, the theoretical specific impulse of PAP-M4 is calculated to be 241.2 s.

[0261] Gas volume produced by PAP-M4 per mole:

[0262] Regarding the products of the complete explosion of energetic materials in an oxygen-free environment, according to the literature (J.Am.Chem.Soc.2012,134,1422; J.Phys.Chem. A.2014,118,4575; Chem.Eur.J.2016,22,1141), the decomposition products are: gaseous substances such as nitrogen, hydrogen halides, water and carbon dioxide, as well as solid substances such as metal chlorides and elemental carbon (if the oxygen atoms are not enough to completely convert all carbon atoms into carbon dioxide). Therefore, after a complete explosion of 1 mol of PAP-M4 in an oxygen-free environment, 14.25 mol of gaseous substances can be produced, and 2.75 mol of elemental carbon will remain. After mixing with sufficient oxidant (such as the commonly used NH 4 C1O 4 ), PAP-M4 completely explodes without any solid residue.

[0263] Example 3

[0264] (C 5 H 14 N 2 )[NH 4 (ClO 4 ) 3 Synthesis and testing of ](PAP-H4)

[0265] Synthesis method:

[0266] 1) Add 5.74 g of 70%–72% perchloric acid solution to 15 mL of water, then add 2.35 g of ammonium perchlorate while stirring, and stir at room temperature for 5 min;

[0267] 2) Add 2.00 g of homopiperazine to 5 mL of water and dissolve;

[0268] 3) The solutions of step 1) and step 2) were mixed, stirred for 10 min, filtered, the precipitate was washed with ethanol, and vacuum dried to obtain a solid powder, which was identified as pure phase PAP-H4 by X-ray powder diffraction, with a yield of 80%.

[0269] Powder X-ray diffraction identification spectrum:

[0270] The powder X-ray diffraction pattern at room temperature is shown in Fig. 9 .

[0271] Single crystal structure characterization test:

[0272] Detailed crystal determination data are shown in Table 3.

[0273] Table 3 Crystal determination data of PAP-H4

[0274]

[0275] [a] R 1 =Σ||F o |-|F c || / Σ|F o |; [b] wxya 2 ={Σw[(F o ) 2 -(F c ) 2 ] 2 / Σw[(F o ) 2 ] 2} 1 / 2 ;

[0276] Differential thermal analysis (DTA) characterization of PAP-H4:

[0277] The DTA curve of PAP-H4 is as follows Fig.10 As shown. Fig.10 It can be seen that the powdered energetic compound PAP-H4 decomposes at a decomposition peak temperature of 348.9°C and the decomposition peak is sharp and decomposes rapidly.

[0278] Density functional theory (DFT) obtains the detonation heat, detonation pressure and detonation velocity of the energetic compound PAP-H4:

[0279] The decomposition heat of PAP-H4 (decomposition enthalpy ΔH det ) is about 1.38 kcal / g using density functional theory (DFT) calculation (J.Am.Chem.Soc.2012,134,1422). The detonation velocity of PAP-H4 is about 8.76 km / s and the detonation pressure is about 34.3 GPa according to the Kamlet-Jacob formula.

[0280] The theoretical specific impulse of energetic compound PAP-H4 calculated by DFT theory and EXPLO5 software:

[0281] The formation enthalpy of PAP-H4 is about -600.4 kJ / mol by density functional theory (DFT) calculation (J.Am.Chem.Soc.2012,134,1422). Substituting the formation enthalpy into EXPLO5 v.6.04.02, the theoretical specific impulse value of PAP-H4 is calculated to be 255.4 s.

[0282] The amount of gas produced per mole of PAP-H4:

[0283] Regarding the products of the complete explosion of energetic materials in an oxygen-free environment, according to the literature (J.Am.Chem.Soc.2012,134,1422; J.Phys.Chem. A.2014,118,4575; Chem.Eur.J.2016,22,1141), the decomposition products are: gaseous substances such as nitrogen, hydrogen halides, water and carbon dioxide, as well as solid substances such as metal chlorides and elemental carbon (if the oxygen atoms are not enough to completely convert all carbon atoms into carbon dioxide). Therefore, after a complete explosion of 1 mol of PAP-H4 in an oxygen-free environment, 14.25 mol of gaseous substances can be produced, and 2.75 mol of elemental carbon will remain. After mixing with sufficient oxidant (such as the commonly used NH 4 C1O 4 ), PAP-H4 completely explodes without any solid residue.

[0284] Example 4

[0285] (C 6 H 14 N 2 O)[NH 4 (ClO 4 ) 3 Synthesis and testing of ](DAP-O4)

[0286] Synthesis method:

[0287] 1) Add 5.74 g of 70%–72% perchloric acid solution to 15 mL of water, then add 2.35 g of ammonium perchlorate while stirring, and stir at room temperature for 5 min;

[0288] 2) Slowly add 2.24 g of 1,4-diazabicyclo[2.2.2]octane to 5.9 mL of 30% hydrogen peroxide in an ice-water bath and stir for 5 min, then slowly return to room temperature and stir for 30 min;

[0289] 3) The solutions of step 1) and step 2) were mixed, stirred for 10 min, filtered, the precipitate was washed with ethanol, and vacuum dried to obtain a solid powder, which was identified as pure phase DAP-O4 by X-ray powder diffraction, with a yield of 85%.

[0290] Powder X-ray diffraction identification spectrum:

[0291] The powder X-ray diffraction pattern at room temperature is shown in Fig.11 .

[0292] Single crystal structure characterization test:

[0293] Detailed crystal determination data are shown in Table 4.

[0294] Table 4 Crystal measurement data of DAP-O4

[0295]

[0296]

[0297] [a] R 1 =Σ||F o |-|F c || / Σ|F o |; [b] wxya 2 ={Σw[(F o ) 2 -(F c ) 2 ] 2 / Σw[(F o ) 2 ] 2} 1 / 2 ;

[0298] Differential thermal analysis (DTA) characterization of DAP-O4:

[0299] The DTA curve of DAP-O4 is as follows Fig.12 As shown. Fig.12 It can be seen that the powdered energetic compound DAP-O4 decomposes at a decomposition peak temperature of 352.0°C and the decomposition peak is sharp and decomposes rapidly.

[0300] Density functional theory (DFT) obtains the detonation heat, detonation pressure and detonation velocity of the energetic compound DAP-O4:

[0301] The decomposition heat of DAP-O4 (decomposition enthalpy ΔH det ) Density functional theory (DFT) calculation (J.Am.Chem.Soc.2012,134,1422) is about 1.48 kcal / g. According to the Kamlet-Jacob formula, the detonation velocity of DAP-O4 is about 8.90 km / s and the detonation pressure is about 35.7 GPa.

[0302] The theoretical specific impulse of energetic compound DAP-O4 calculated by DFT theory and EXPLO5 software:

[0303] The formation enthalpy of DAP-O4 is about -436.1 kJ / mol by density functional theory (DFT) calculation (J.Am.Chem.Soc.2012,134,1422). Substituting the formation enthalpy into EXPLO5 v.6.04.02, the theoretical specific impulse of DAP-O4 is calculated to be 262.4 s.

[0304] The amount of gas produced per unit mole of DAP-O4:

[0305] Regarding the products of the complete explosion of energetic materials in an oxygen-free environment, according to the literature (J.Am.Chem.Soc.2012,134,1422; J.Phys.Chem. A.2014,118,4575; Chem.Eur.J.2016,22,1141), the decomposition products are: gaseous substances such as nitrogen, hydrogen halides, water and carbon dioxide, as well as solid substances such as metal chlorides and elemental carbon (if the oxygen atoms are not enough to completely convert all carbon atoms into carbon dioxide). Therefore, after a complete explosion of 1 mol of DAP-O4 in an oxygen-free environment, 14.75 mol of gaseous substances can be produced, and 3.25 mol of elemental carbon will remain. After mixing with sufficient oxidant (such as the commonly used NH 4 C1O 4 ), DAP-O4 completely explodes without any solid residue.

[0306] Example 5

[0307] (C 7 H 16 N 2 )[NH 4 (ClO 4 ) 3 Synthesis and testing of DAP-M4

[0308] Synthesis method:

[0309] 1) Add 5.74 g of 70%-72% perchloric acid solution to 15 mL of water, then add 2.35 g of ammonium perchlorate while stirring, and stir at room temperature for 5 min;

[0310] 2) Add 5.08 g of 1-methyl-1,4-diazabicyclo[2.2.2]octane iodide to 5 mL of water and dissolve;

[0311] 3) The solutions of step 1) and step 2) were mixed, stirred for 10 min, filtered, the precipitate was washed with ethanol, and vacuum dried to obtain a solid powder, which was identified as pure phase DAP-M4 by X-ray powder diffraction, with a yield of 70%.

[0312] Powder X-ray diffraction identification spectrum:

[0313] The powder X-ray diffraction pattern at room temperature is shown in Fig.13 .

[0314] Single crystal structure characterization test:

[0315] Detailed crystal determination data are shown in Table 5.

[0316] Table 5 Crystal determination data of DAP-M4

[0317]

[0318] [a] R 1 =Σ||F o |-|F c || / Σ|F o |; [b] wxya 2 ={Σw[(F o ) 2 -(F c ) 2 ] 2 / Σw[(F o ) 2 ] 2} 1 / 2 ;

[0319] Differential thermal analysis (DTA) characterization of DAP-M4:

[0320] The DTA curve of DAP-M4 is as follows Fig.14 As shown. Fig.14 It can be seen that the powdered energetic compound DAP-M4 decomposes at a decomposition peak temperature of 364.0°C and the decomposition peak is sharp and decomposes rapidly.

[0321] Density functional theory (DFT) was used to obtain the detonation heat, detonation pressure and detonation velocity of the energetic compound DAP-M4:

[0322] Decomposition heat of DAP-M4 (decomposition enthalpy ΔH det ) is about 1.20 kcal / g using density functional theory (DFT) (J.Am.Chem.Soc.2012,134,1422). The detonation velocity of DAP-M4 is about 8.08 km / s and the detonation pressure is about 28.8 GPa according to the Kamlet-Jacob formula.

[0323] The theoretical specific impulse of energetic compound DAP-M4 calculated by DFT theory and EXPLO5 software:

[0324] The formation enthalpy of DAP-M4 was calculated by density functional theory (DFT) (J.Am.Chem.Soc.2012,134,1422) to be approximately -839.1 kJ / mol. Substituting the formation enthalpy into EXPLO5 v.6.04.02, the theoretical specific impulse of DAP-M4 was calculated to be 225.2 s.

[0325] The amount of gas produced by DAP-M4 per mole:

[0326] Regarding the products of the complete explosion of energetic materials in an oxygen-free environment, according to the literature (J.Am.Chem.Soc.2012,134,1422; J.Phys.Chem. A.2014,118,4575; Chem.Eur.J.2016,22,1141), the decomposition products are: gaseous substances such as nitrogen, hydrogen halides, water and carbon dioxide, as well as solid substances such as metal chlorides and elemental carbon (if the oxygen atoms are not enough to completely convert all carbon atoms into carbon dioxide). Therefore, after a complete explosion of 1 mol of DAP-M4 in an oxygen-free environment, 14.75 mol of gaseous substances can be produced, and 5.25 mol of elemental carbon will remain. After mixing with sufficient oxidant (such as the commonly used NH 4 C1O 4 ) In the case of complete explosion of DAP-M4, there is no solid residue.

[0327] Example 6

[0328] (C 4 H 12 N 2 )[Ag(ClO 4 ) 3 Synthesis and testing of ](PAP-5)

[0329] Synthesis method:

[0330] 1) Add 5.74 g of 70%–72% perchloric acid solution to 5 mL of water, then add 4.14 g of silver perchlorate while stirring, and stir at room temperature for 5 min;

[0331] 2) Add 2.19 g of piperazine to 5 mL of water and dissolve;

[0332] 3) The solutions of step 1) and step 2) were mixed, stirred for 10 min, filtered, the precipitate was washed with ethanol, and vacuum dried to obtain a solid powder, which was identified as pure phase of PAP-5 by X-ray powder diffraction, with a yield of 75%.

[0333] Powder X-ray diffraction identification spectrum:

[0334] The powder X-ray diffraction pattern at room temperature is shown in Fig.15 .

[0335] Single crystal structure characterization test:

[0336] Detailed crystal determination data are shown in Table 6.

[0337] Table 6 Crystal determination data of PAP-5

[0338]

[0339]

[0340] [a] R 1 =Σ||F o |-|F c || / Σ|F o |; [b] wxya 2 ={Σw[(F o ) 2 -(F c ) 2 ] 2 / Σw[(F o ) 2 ] 2} 1 / 2 ;

[0341] Differential thermal analysis (DTA) characterization of PAP-5:

[0342] The DTA curve of PAP-5 is as follows Fig.16 As shown. Fig.16 It can be seen that the powdered energetic compound PAP-5 decomposes at a decomposition peak temperature of 341.6°C and the decomposition peak is sharp and decomposes rapidly.

[0343] Density functional theory (DFT) obtains the detonation heat, detonation pressure, and detonation velocity of the energetic compound PAP-5:

[0344] The decomposition heat of PAP-5 (decomposition enthalpy ΔH det ) Density functional theory (DFT) calculation (J.Am.Chem.Soc.2012,134,1422) is about 1.17 kcal / g. The detonation velocity of PAP-5 is about 8.96 km / s and the detonation pressure is about 42.4 GPa according to the Kamlet-Jacob formula.

[0345] The amount of gas produced per mole of PAP-5:

[0346] Regarding the products of the complete explosion of energetic materials in an oxygen-free environment, according to the literature (J.Am.Chem.Soc.2012,134,1422; J.Phys.Chem. A.2014,118,4575; Chem.Eur.J.2016,22,1141), the decomposition products are: gaseous substances such as nitrogen, hydrogen halides, water and carbon dioxide, as well as solid substances such as metal chlorides and elemental carbon (if the oxygen atoms are not enough to completely convert all carbon atoms into carbon dioxide). Therefore, after a complete explosion of 1 mol of PAP-5 in an oxygen-free environment, 11.5 mol of gaseous substances can be produced, and 0.5 mol of elemental carbon and 1 mol of silver chloride solid will remain. After mixing with sufficient oxidant (such as the commonly used NH 4 C1O4 ), after 1 mol of PAP-5 is completely exploded, there is 1 mol of silver chloride solid residue.

[0347] Example 7

[0348] (C 5 H 14 N 2 )[Ag(ClO 4 ) 3 Synthesis and testing of ](PAP-M5)

[0349] Synthesis method:

[0350] 1) Add 5.74 g of 70%–72% perchloric acid solution to 2 mL of water, then add 4.14 g of silver perchlorate while stirring, and stir at room temperature for 5 min;

[0351] 2) Add 2.00 g of 1-methylpiperazine to 2 mL of water and dissolve;

[0352] 3) The solutions of step 1) and step 2) were mixed, stirred for 10 min, filtered, the precipitate was washed with ethanol, and vacuum dried to obtain a solid powder, which was identified as pure phase PAP-M5 by X-ray powder diffraction, with a yield of 75%.

[0353] Powder X-ray diffraction identification spectrum:

[0354] The powder X-ray diffraction pattern at room temperature is shown in Fig.17 .

[0355] Single crystal structure characterization test:

[0356] Detailed crystal determination data are shown in Table 7.

[0357] Table 7 Crystal determination data of PAP-M5

[0358]

[0359]

[0360] [a] R 1 =Σ||F o |-|F c || / Σ|F o |; [b] wxya 2 ={Σw[(F o ) 2 -(F c ) 2 ] 2 / Σw[(F o ) 2 ]2} 1 / 2 ;

[0361] Differential thermal analysis (DTA) characterization of PAP-M5:

[0362] The DTA curve of PAP-M5 is as follows Fig.18 As shown. Fig.18 It can be seen that the powdered energetic compound PAP-M5 decomposes at a decomposition peak temperature of 308.3°C and the decomposition peak is sharp and decomposes rapidly.

[0363] Density functional theory (DFT) was used to obtain the detonation heat, detonation pressure and detonation velocity of the energetic compound PAP-M5:

[0364] The decomposition heat value (decomposition enthalpy ΔH det ) Density functional theory (DFT) calculation (J.Am.Chem.Soc.2012,134,1422) is about 1.29 kcal / g. The detonation velocity of PAP-M5 is about 8.73 km / s and the detonation pressure is about 39.2 GPa according to the Kamlet-Jacob formula.

[0365] The amount of gas produced by PAP-M5 per mole:

[0366] Regarding the products of the complete explosion of energetic materials in an oxygen-free environment, according to the literature (J.Am.Chem.Soc.2012,134,1422; J.Phys.Chem.A.2014,118,4575; Chem.Eur.J.2016,22,1141), the decomposition products are: gaseous substances such as nitrogen, hydrogen halides, water and carbon dioxide, as well as solid substances such as metal chlorides and elemental carbon (if the oxygen atoms are not enough to completely convert all carbon atoms into carbon dioxide). Therefore, after a complete explosion of 1 mol of PAP-M5 in an oxygen-free environment, 12 mol of gaseous substances can be produced, and 2 mol of elemental carbon and 1 mol of silver chloride solid will remain. After mixing with sufficient oxidant (such as the commonly used NH 4 C1O 4 ), after 1 mol of PAP-M5 is completely exploded, there is 1 mol of silver chloride solid residue.

[0367] Example 8

[0368] (C 5 H 14 N 2 )[Ag(ClO 4 ) 3 Synthesis and testing of ](PAP-H5)

[0369] Synthesis method:

[0370] 1) Add 5.74 g of 70%–72% perchloric acid solution to 2 mL of water, then add 4.14 g of silver perchlorate while stirring, and stir at room temperature for 5 min;

[0371] 2) Add 2.00 g of homopiperazine to 2 mL of water and dissolve;

[0372] 3) The solutions of step 1) and step 2) were mixed, stirred for 10 min, filtered, the precipitate was washed with ethanol, and vacuum dried to obtain a solid powder, which was identified as pure phase PAP-H5 by X-ray powder diffraction, with a yield of 75%.

[0373] Powder X-ray diffraction identification spectrum:

[0374] The powder X-ray diffraction pattern at room temperature is shown in Fig.19 .

[0375] Single crystal structure characterization test:

[0376] Detailed crystal determination data are shown in Table 8.

[0377] Table 8 Crystal determination data of PAP-H5

[0378]

[0379] [a] R 1 =Σ||F o |-|F c || / Σ|F o |; [b] wxya 2 ={Σw[(F o ) 2 -(F c ) 2 ] 2 / Σw[(F o ) 2 ] 2} 1 / 2 ;

[0380] Differential thermal analysis (DTA) characterization of PAP-H5:

[0381] The DTA curve of PAP-H5 is as follows Fig. 20 As shown. Fig. 20 It can be seen that the powdered energetic compound PAP-H5 decomposes at a decomposition peak temperature of 328.7°C and the decomposition peak is sharp and decomposes rapidly.

[0382] Density functional theory (DFT) obtains the detonation heat, detonation pressure, and detonation velocity of the energetic compound PAP-H5:

[0383] The decomposition heat of PAP-H5 (decomposition enthalpy ΔHdet ) Density functional theory (DFT) calculation (J.Am.Chem.Soc.2012,134,1422) is about 1.28 kcal / g. The detonation velocity of PAP-H5 is about 8.69 km / s and the detonation pressure is about 38.7 GPa according to the Kamlet-Jacob formula.

[0384] The amount of gas produced by PAP-H5 per mole:

[0385] Regarding the products of the complete explosion of energetic materials in an oxygen-free environment, according to the literature (J.Am.Chem.Soc.2012,134,1422; J.Phys.Chem. A.2014,118,4575; Chem.Eur.J.2016,22,1141), the decomposition products are: gaseous substances such as nitrogen, hydrogen halides, water and carbon dioxide, as well as solid substances such as metal chlorides and elemental carbon (if the oxygen atoms are not enough to completely convert all carbon atoms into carbon dioxide). Therefore, after a complete explosion of 1 mol of PAP-H5 in an oxygen-free environment, 12 mol of gaseous substances can be produced, and 2 mol of elemental carbon and 1 mol of silver chloride solid will remain. After mixing with sufficient oxidant (such as the commonly used NH 4 C1O 4 ), after 1 mol of PAP-H5 is completely exploded, there is 1 mol of silver chloride solid residue.

[0386] Example 9

[0387] (C 6 H 14 N 2 )[Ag(ClO 4 ) 3 Synthesis and testing of DAP-5

[0388] Synthesis method:

[0389] 1) Add 5.74 g of 70%–72% perchloric acid solution to 5 mL of water, then add 4.14 g of silver perchlorate while stirring, and stir at room temperature for 5 min;

[0390] 2) Add 2.24 g of 1,4-diazabicyclo[2.2.2]octane to 5 mL of water and dissolve;

[0391] 3) The solutions of step 1) and step 2) were mixed, stirred for 10 min, filtered, the precipitate was washed with ethanol, and vacuum dried to obtain a solid powder, which was identified as pure phase DAP-5 by X-ray powder diffraction, with a yield of 90%.

[0392] Powder X-ray diffraction identification spectrum:

[0393] The powder X-ray diffraction pattern at room temperature is shown in Fig.21 .

[0394] Single crystal structure characterization test:

[0395] Detailed crystal determination data are shown in Table 9.

[0396] Table 9 Crystal determination data of DAP-5

[0397]

[0398] [a] R 1 =Σ||F o |-|F c || / Σ|F o |; [b] wxya 2 ={Σw[(F o ) 2 -(F c ) 2 ] 2 / Σw[(F o ) 2 ] 2} 1 / 2 ;

[0399] Differential thermal analysis (DTA) characterization of DAP-5:

[0400] The DTA curve of DAP-5 is as follows Fig. 22 As shown. Fig. 22 It can be seen that the powdered energetic compound DAP-5 decomposes at a decomposition peak temperature of 313.7°C and the decomposition peak is sharp and decomposes rapidly.

[0401] Density functional theory (DFT) was used to obtain the detonation heat, detonation pressure and detonation velocity of the energetic compound DAP-5:

[0402] The decomposition heat of DAP-5 (decomposition enthalpy ΔH det ) Density functional theory (DFT) calculation (J.Am.Chem.Soc.2012,134,1422) is about 1.14 kcal / g. The detonation velocity of DAP-5 is about 8.59 km / s and the detonation pressure is about 38.5 GPa according to the Kamlet-Jacob formula.

[0403] The amount of gas produced per mole of DAP-5:

[0404] Regarding the products of the complete explosion of energetic materials in an oxygen-free environment, according to the literature (J.Am.Chem.Soc.2012,134,1422; J.Phys.Chem. A.2014,118,4575; Chem.Eur.J.2016,22,1141), the decomposition products are: gaseous substances such as nitrogen, hydrogen halides, water and carbon dioxide, as well as solid substances such as metal chlorides and elemental carbon (if the oxygen atoms are not enough to completely convert all carbon atoms into carbon dioxide). Therefore, after a complete explosion of 1 mol of DAP-5 in an oxygen-free environment, 12 mol of gaseous substances can be produced, and 3 mol of elemental carbon and 1 mol of silver chloride solid will remain. After mixing with sufficient oxidant (such as the commonly used NH 4 C1O 4 ), after 1 mol of DAP-5 is completely exploded, there is 1 mol of silver chloride solid residue.

[0405] Example 10

[0406] (C 4 H 12 N 2 )[K(ClO 4 ) 3 Synthesis and testing of ](PAP-2)

[0407] Synthesis method:

[0408] 1) Dissolve 1.72 g piperazine and 0.25 g homopiperazine in 5 mL water, add 8.61 g 70%–72% perchloric acid solution, and stir at room temperature for 5 min;

[0409] 2) Add 2.77 g potassium perchlorate to 5 mL water and heat and stir to dissolve;

[0410] 3) The solutions of step 1) and step 2) were mixed, stirred for 30 min, filtered, the precipitate was washed with ethanol, and vacuum dried to obtain a solid powder, which was identified as pure phase of PAP-2 by X-ray powder diffraction, with a yield of 70%.

[0411] Powder X-ray diffraction identification spectrum:

[0412] The powder X-ray diffraction pattern at room temperature is shown in Fig.23 .

[0413] Single crystal structure characterization test:

[0414] Detailed crystal determination data are shown in Table 10.

[0415] Table 10 Crystal determination data of PAP-2

[0416]

[0417]

[0418] [a] R 1 =Σ||F o |-|F c || / Σ|F o |; [b] wxya 2 ={Σw[(F o ) 2 -(F c ) 2 ] 2 / Σw[(F o ) 2 ] 2} 1 / 2 ;

[0419] Density functional theory (DFT) obtains the detonation heat, detonation pressure, and detonation velocity of the energetic compound PAP-2:

[0420] The decomposition heat of PAP-2 (decomposition enthalpy ΔH det ) Density functional theory (DFT) calculation (J.Am.Chem.Soc.2012,134,1422) is about 1.29 kcal / g. According to the Kamlet-Jacob formula, the detonation velocity of PAP-2 is about 8.78 km / s and the detonation pressure is about 36.6 GPa.

[0421] The amount of gas produced per mole of PAP-2:

[0422] Regarding the products of the complete explosion of energetic materials in an oxygen-free environment, according to the literature (J.Am.Chem.Soc.2012,134,1422; J.Phys.Chem. A.2014,118,4575; Chem.Eur.J.2016,22,1141), the decomposition products are: gaseous substances such as nitrogen, hydrogen halides, water and carbon dioxide, as well as solid substances such as metal chlorides and elemental carbon (if the oxygen atoms are not enough to completely convert all carbon atoms into carbon dioxide). Therefore, after a complete explosion of 1 mol of PAP-2 in an oxygen-free environment, 11.5 mol of gaseous substances can be produced, and 0.5 mol of elemental carbon and 1 mol of potassium chloride solid will remain. After mixing with sufficient oxidant (such as the commonly used NH 4 C1O 4 ), after 1 mol of PAP-2 is completely exploded, there is 1 mol of potassium chloride solid residue.

[0423] Embodiment 11

[0424] (C 5 H 14 N2 )[K(ClO 4 ) 3 Synthesis and testing of ](PAP-H2)

[0425] Synthesis method:

[0426] 1) Dissolve 2.00 g of homopiperazine in 5 mL of water, add 8.61 g of 70%–72% perchloric acid solution, and stir at room temperature for 5 min;

[0427] 2) Add 2.77 g potassium perchlorate to 5 mL water and heat and stir to dissolve;

[0428] 3) The solutions of step 1) and step 2) were mixed, stirred for 30 min, filtered, the precipitate was washed with ethanol, and vacuum dried to obtain a solid powder, which was identified as pure phase of PAP-H2 by X-ray powder diffraction, with a yield of 80%.

[0429] Powder X-ray diffraction identification spectrum:

[0430] The powder X-ray diffraction pattern at room temperature is shown in Fig.23 .

[0431] Single crystal structure characterization test:

[0432] Detailed crystal determination data are shown in Table 11.

[0433] Table 11 Crystal determination data of PAP-H2

[0434]

[0435]

[0436] [a] R 1 =Σ||F o |-|F c || / Σ|F o |; [b] wxya 2 ={Σw[(F o ) 2 -(F c ) 2 ] 2 / Σw[(F o ) 2 ] 2} 1 / 2 ;

[0437] Differential thermal analysis (DTA) characterization of PAP-H2:

[0438] The DTA curve of PAP-H2 is as follows Fig.24 As shown. Fig.24 It can be seen that the powdered energetic compound PAP-H2 decomposes at a decomposition peak temperature of 367.4°C and the decomposition peak is sharp and decomposes rapidly.

[0439] Impact sensitivity and friction sensitivity of PAP-H2:

[0440] According to the impact and friction test method developed by the Federal Institute for Materials Research and Testing (BAM), the impact sensitivity of PAP-H2 is 27.5J and the friction sensitivity is 7N.

[0441] Density functional theory (DFT) obtains the detonation heat, detonation pressure and detonation velocity of the energetic compound PAP-H2:

[0442] The decomposition heat of PAP-H2 (decomposition enthalpy ΔH det ) Density functional theory (DFT) calculation (J.Am.Chem.Soc.2012,134,1422) is about 1.27 kcal / g. According to the Kamlet-Jacob formula, the detonation velocity of PAP-5 is about 8.17 km / s and the detonation pressure is about 31.1 GPa.

[0443] The amount of gas produced per mole of PAP-H2:

[0444] Regarding the products of the complete explosion of energetic materials in an oxygen-free environment, according to the literature (J.Am.Chem.Soc.2012,134,1422; J.Phys.Chem. A.2014,118,4575; Chem.Eur.J.2016,22,1141), the decomposition products are: gaseous substances such as nitrogen, hydrogen halides, water and carbon dioxide, as well as solid substances such as metal chlorides and elemental carbon (if the oxygen atoms are not enough to completely convert all carbon atoms into carbon dioxide). Therefore, after a complete explosion of 1 mole of PAP-H2 in an oxygen-free environment, 12 moles of gaseous substances can be produced, and 2 moles of elemental carbon and 1 mole of potassium chloride solid will remain. After mixing with sufficient oxidant (such as the commonly used NH 4 C1O 4 ), after 1 mol of PAP-H2 is completely exploded, there is 1 mol of potassium chloride solid residue.

[0445] In view of the many possible embodiments to which the principles of the disclosed invention may be applied, it should be appreciated that the illustrated embodiments are merely preferred examples of the present application and should not be considered to limit the scope of the present application. Instead, the scope of the present application is defined by the appended claims. Therefore, we claim protection for all inventions that fall within the scope and spirit of these claims.

Claims

1. A compound, characterized in that The compound is a compound ABX3 composed of A cation, B cation and X anion, wherein The A cation is selected from 1,4-diazabicyclo[2.2.2]octane-1,4-dialium ion, 1-hydroxy-1,4-diazabicyclo[2.2.2]octane-1,4-dialium ion, 1,4-dihydroxy-1,4-diazabicyclo[2.2.2]octane-1,4-dialium ion, piperazine-1,4-dialium ion, 1-methylpiperazine-1,4-dialium ion, 1-methyl-1,4-diazabicyclo[2.2.2]octane-1,4-dialium ion, and 1,4-diazacycloheptane-1,4-dialium ion; The B cation is a silver ion; and The X anion is selected from the group consisting of perchlorate ions and nitrate ions.

2. The compound according to claim 1, characterized in that The compound ABX3 is a perovskite compound.

3. The compound according to claim 1, characterized in that The A cation is selected from 1,4-diazabicyclo[2.2.2]octane-1,4-dionium ion, piperazine-1,4-dionium ion, 1-methylpiperazine-1,4-dionium ion and 1,4-diazacycloheptane-1,4-dionium ion.

4. The compound according to claim 1, characterized in that The A cation is a 1,4-diazabicyclo[2.2.2]octane-1,4-dionium ion.

5. The compound according to claim 1, characterized in that The A cation is a piperazine-1,4-dionium ion.

6. The compound according to claim 1, characterized in that The A cation is a 1-methylpiperazine-1,4-dionium ion.

7. The compound according to claim 1, characterized in that The A cation is a 1,4-diazepane-1,4-dionium ion.

8. The compound according to any one of claims 1 to 7, characterized in that The X anion is selected from nitrate ions.

9. The compound according to any one of claims 1 to 7, characterized in that The X anion is selected from perchlorate ions.

10. The method for preparing the compound according to any one of claims 1 to 9, characterized in that: The following steps are involved: Mixing component A, component B and component X in any order in a liquid reaction system; as well as Obtaining a solid product produced in the liquid reaction system; in, The component A is selected from 1,4-diazabicyclo[2.2.2]octane, the reaction product of 1,4-diazabicyclo[2.2.2]octane and hydrogen peroxide, piperazine, 1-methylpiperazine, 1,4-diazacycloheptane, 1,4-diazabicyclo[2.2.2]octane-1,4-dialium salt, 1-hydroxy-1,4-diazabicyclo[2.2.2]octane 1,4-dialium salts of 1,4-dihydroxy-1,4-diazabicyclo[2.2.2]octane-1,4-dialium salts, 1,4-piperazine-1,4-dialium salts, 1-methylpiperazine-1,4-dialium salts, 1-methyl-1,4-diazabicyclo[2.2.2]octane-1,4-dialium salts, and 1,4-diazacycloheptane-1,4-dialium salts; The B component is a silver salt; The X component is selected from perchloric acid, perchlorate, nitric acid, and nitrate; and The liquid reaction system is a polar solvent that can dissolve the A component, the B component and the X component.

11. The method for preparing the compound according to claim 10, characterized in that: The steps may also include further purification.

12. The method for preparing the compound according to claim 10, characterized in that: The A component is selected from 1,4-diazabicyclo[2.2.2]octane, 1,4-diazabicyclo[2.2.2]octane-1,4-dialium salt, piperazine, piperazine-1,4-dialium salt, 1-methylpiperazine, 1-methylpiperazine-1,4-dialium salt, 1,4-diazacycloheptane and 1,4-diazacycloheptane-1,4-dialium salt.

13. The method for preparing the compound according to claim 10, characterized in that: The A component is selected from 1,4-diazabicyclo[2.2.2]octane and 1,4-diazabicyclo[2.2.2]octane-1,4-dionium salt.

14. The method for preparing the compound according to claim 10, characterized in that: The A component is selected from piperazine and piperazine-1,4-dionium salt.

15. The method for preparing the compound according to claim 10, characterized in that: The A component is selected from piperazine and piperazine-1,4-dionium salt.

16. The method for preparing the compound according to claim 10, characterized in that: The component A is selected from 1,4-diazacycloheptane and 1,4-diazacycloheptane-1,4-dionium salt.

17. The method for preparing the compound according to any one of claims 10 to 16, characterized in that: The X component is selected from nitric acid and nitrates.

18. The method for preparing the compound according to any one of claims 10 to 16, characterized in that: The X component is selected from perchloric acid and / or perchlorate.

19. Use of a compound in the preparation of or as an energetic material, the compound being: A compound according to any one of claims 1 to 9, or A compound prepared by the method for preparing a compound according to any one of claims 10-18.

20. The use according to claim 19, characterized in that The energetic material is detonator or secondary explosive.

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