66 results about "Molecular orbital" patented technology

The invention belongs to the technical field of organic electroluminescent materials, and provides an iridium-containing heterocyclic phosphorescent doping material and an organic electroluminescent device.The doping material has a compound general formula shown in the formula I. Quinoline and a naphthalene ring are connected through silane or germane, and a silicon or germanium six-membered heterocyclic structure is formed. And reacting with iridium metal and a diketone monomer to obtain the iridium metal heterocyclic phosphorescent organic light-emitting material. The heteroatom silicon or germanium in the material can adjust molecular orbital HOMO and LUMO energy levels, and the polarity effect of heteroatoms promotes electron migration, reduces interface potential barriers and electron injection barriers, reduces carrier injection loss and improves carrier mobility, so that driving voltage is reduced, and the external quantum efficiency of a device is improved. In addition, the silicon or germanium heterocyclic ring has better rigidity, so that the overall stability of the structure is enhanced, and the rigid structure can prolong the service life of the device.

The invention belongs to the technical field of organic electroluminescent materials, and particularly relates to a method for condensing a carbonyl structure based on a boron-nitrogen compound, which comprises the following steps of: finally condensing a carbonyl group which influences the energy level of a leading line molecular orbital and electron cloud distribution on the basis of the boron-nitrogen compound; according to the method, the electron withdrawing group can be directly introduced into the HOMO site of the boron-nitrogen compound molecule to form a B / N / C = O system, and the B / N / C = O system is applied to an organic electroluminescent device. According to the system, a multi-resonance thermal activation delayed fluorescence (MR-TADF) material molecular library is expanded, and a certain basis is provided for designing a thermal activation delayed fluorescence OLED material closer to commercialization requirements in the future.

The invention belongs to the technical field of organic light-emitting materials, and particularly relates to a step-by-step stimuli-responsive crystalline light-emitting material and a preparation method and application thereof. The crystalline luminescent material is a crystalline material based on a polysulfide aromatic hydrocarbon type compound, and the polysulfide aromatic hydrocarbon type compound is a compound based on a tetrathiobenzene mother nucleus. The compound does not have a photoluminescence discoloration property in a crystalline state, but has an obvious photoluminescence discoloration property after the crystallinity is reduced through force stimulation; and the wavelength and proportion of fluorescence / phosphorescence of the compound and the molecular orbital of an excited state can be controlled by adjusting related substituents, so that the optical property is adjustable. The high-crystallinity material prepared from the compound has a response effect on step-by-step stimulation of force and light, so that the high-crystallinity material can be applied to encryption anti-counterfeiting, information storage and the like. The application scenarios include currency anti-counterfeiting, certificate anti-counterfeiting, commodity package anti-counterfeiting, bill anti-counterfeiting, artwork anti-counterfeiting, electronic equipment anti-counterfeiting, logistics anti-counterfeiting, supply chain anti-counterfeiting and the like.

The present invention discloses a screening method for a collector for the simultaneous enrichment of lead and silver based on coordination chemistry and electrochemistry, comprising: obtaining electrochemical information on the solid-solid interaction between silver minerals and galena; obtaining galena, silver minerals, and their potential target ore-loving groups, and outputting a chk file; analyzing and quantitatively calculating the chk file to obtain orbital shapes and energy level information of the frontier molecular orbitals of the relevant minerals and ore-loving groups; preliminarily determining the target ore-loving groups of the silver minerals; thermodynamically determining whether the preliminarily determined target ore-loving groups have better adsorption properties for silver minerals than other ore-loving groups; and calculating the solvation free energy of derivatives of the target ore-loving groups with different carbon chain lengths and shapes to determine the final ore-loving agent. The present invention combines sulfide mineral flotation electrochemistry with flotation coordination chemistry for the first time, overcoming the limitations of previous agent screening designs and providing a new method for the research and development of special collectors for co-existing rare metal resources.

The invention discloses a pure organic room-temperature phosphorescent material and a preparation method thereof, and relates to the technical field of organic phosphorescent materials. The structural formula of the pure organic room-temperature phosphorescent material is as follows: R1 and R2 are independently selected from substituted or non-substituted alkyl, and R3 and R4 are independently selected from hydrogen, substituted alkoxy or non-substituted alkoxy. According to the present invention, the rotation resistance covalent bond is introduced between the electron donor and the electron acceptor, such that the electron donor and the electron acceptor cannot be coplanar so as to achieve stable ground state-excited state molecular orbital separation; an ester group with lone pair electrons is introduced to a proper position on an electron acceptor, so that the ester group is overlapped with a molecular orbit of an electron donor through the lone pair electrons, thereby providing an n-pi transition path in a triple excited state, and further greatly improving kP. Compared with the existing pure organic room-temperature phosphorescent material, the kP of the pure organic room-temperature phosphorescent material provided by the invention is improved by one order of magnitude, and stable phosphorescent emission can be realized in air.

The invention provides a light-emitting auxiliary material and a preparation method and application thereof, and belongs to the technical field of light-emitting materials, the structural formula of the light-emitting auxiliary material is shown in the general formula I. The light-emitting auxiliary material takes 9, 9-phenylalkyl fluorene as a parent nucleus, aryl and arylamine groups are connected to the two sides of fluorene of the 9, 9-phenylalkyl fluorene respectively, 9-phenylalkyl fluorene has relatively high glass transition temperature and quantum fluorescence efficiency, the stability and luminous efficiency of the compound can be effectively improved, the energy levels of the highest occupied molecular orbital and the lowest unoccupied molecular orbital can be flexibly adjusted by introducing an electron-donating group arylamine, and the energy barrier of hole injection can be effectively reduced; meanwhile, the other side is connected with an aryl group, so that a conjugated system can be effectively extended, a fluorescence quenching phenomenon caused by intermolecular pi-pi accumulation and excessive molecular aggregation is reduced, the service life of an OLED (Organic Light Emitting Diode) device can be effectively prolonged, the luminous efficiency of the OLED device can be effectively improved, and the driving voltage can be reduced by utilizing the light-emitting auxiliary material.

The present invention discloses a class of quinoacridine-5,9-diketone MR-TADF red light emitting materials and their preparation methods and applications, belonging to the technical field of organic photoelectric materials. The molecules of this type of material promote the minimization of bonding / antibonding of frontier molecular orbitals through the resonance effect generated by electron-deficient nitrogen / carbonyl and electron-rich oxygen / nitrogen. In addition, the rigid conjugated skeleton suppresses the structural relaxation of the molecular excited state and the vibration coupling between the excited state and the ground state, thereby obtaining a red light emitting material with a narrow half-width (<70nm) and high luminous efficiency; the introduction of a tert-butyl group on the periphery of the molecule can reduce the reorganization energy of the molecule; grafting different substituent units can regulate the stacking and film-forming properties of the molecule. The maximum emission peak of the obtained doped red light electroluminescent device is located at 601 nm, the half-width is 68 nm, and the corresponding maximum external quantum efficiency is 9.38%, which has a wide range of applications in the fields of organic electroluminescent displays and biological imaging.

The invention discloses a boron-containing polycyclic compound and an organic photoelectric element containing the same, and belongs to the field of organic photoelectricity. The boron-containing polycyclic compound has a structure as shown in a formula (1) or a formula (2). According to the compound, a boron-containing skeleton and a carbazole derivative are fused through intramolecular conjugation expansion, and a novel rigid unit is constructed. The conjugated fusion not only integrates the electron transport capability of a boron-containing skeleton and the hole transport characteristic and high triplet state energy level of carbazole, but also effectively increases the orbital delocalization range and significantly reduces the singlet state-triplet state energy level difference (delta EST) by reconstructing the distribution of a front line molecular orbital, thereby enhancing the reverse intersystem crossing rate (kRISC) of the compound, and enhancing the efficiency of the compound. And the utilization efficiency of triplet excitons is obviously promoted. When the material is used as a host material to be applied to an organic light-emitting diode, efficient and directional transfer of energy to an object can be ensured, the efficiency of a device is improved, the stability of the device is improved, and the material has a good commercialization prospect.

To enable provision of active space information that contribute to quantum chemistry computation.SOLUTION: An information output program disclosed herein causes a computer to perform processes of: acquiring occupancy data including a time series of occupancy of each of multiple molecular orbits, performing principal component analysis of the occupancy data, and outputting information on an active space corresponding to a subset of the multiple molecular orbits used for quantum chemistry computation on the basis of a result of the principal component analysis.SELECTED DRAWING: Figure 1

An information output program for causing a computer to execute a process includes acquiring occupancy number data that includes a time series of occupancy numbers for each of a plurality of molecular orbitals, executing principal component analysis on the occupancy number data, and outputting information on an active space that corresponds to a subset used for a quantum chemical calculation, among the plurality of molecular orbitals, based on a result of the principal component analysis.

An organic EL device includes an emitting region and a first anode side organic layer. The first anode side organic layer contains a first material. The emitting region includes a first emitting layer containing first and second host materials and a second emitting layer containing a third host material. Energy levels of highest occupied molecular orbitals of the first material, the first host material, and the second host material HOMO(HT1), HOMO(H1), and HOMO(H2) satisfy a relationship of a numerical formula (Numerical Formula A1) below, and triplet energies of the first host material, the second host material, and the third host material T1(H1), T1(H2), and T1(H3) satisfy relationships of numerical formulae (Numerical Formula A2 and Numerical Formula A3) below,HOMO⁡(HT⁢1)>HOMO⁡(H⁢2)>H⁢O⁢M⁢O⁡(H⁢1)(Numerical⁢ Formula⁢ A⁢1)T1(H⁢1)>T1(H⁢3)(Numerical⁢ Formula⁢ A⁢2)T1(H⁢2)>T1(H⁢3).(Numerical⁢ Formula⁢ A⁢3)

The invention discloses a dicarbazole axially chiral fused ring compound and an organic electroluminescent device thereof, the organic compound has a structure as shown in a general formula I. A 3, 3 '-dicarbazole structural unit is used as a chiral center, a steric hindrance group is introduced to an ortho-position, and the dicarbazole axially chiral fused ring compound has a rigid and stable axially chiral structure, so that chiral induction is enhanced; one or two multi-resonance units are connected to a carbazole amino group, and a highest occupied molecular orbital (HOMO) and a lowest unoccupied molecular orbital (LUMO) are induced to be positioned on different atoms through a multi-resonance effect, so that the bonding / anti-bonding characteristic between the atoms is weakened; the change of electron density between atoms generated by radiative transition from the lowest excited state to the ground state is greatly reduced, so that telescopic vibration is reduced, and narrow spectrum emission is effectively realized; according to the present invention, with the application of the chiral-induced spin selectivity effect in the OLED light-emitting layer, the high EQE and the high circular polarization electroluminescent factor of the corresponding circular polarization electroluminescent OLED can be achieved on the basis of the chiral-induced spin selectivity effect. # imgabs0 #

A kind of boron-containing thermally activated delayed fluorescence material and its application belong to electroluminescent material technical field.The present application relates to organic electroluminescent technical field.In the material, boron-nitrogen resonance skeleton is integrated with donor-acceptor unit in molecular design, boron-nitrogen resonance skeleton is used as electron acceptor unit, and strong electron donor unit is connected by reasonable space and electronic structure, and unique synergistic effect is generated.The material can accurately control the distribution and overlap degree of highest occupied molecular orbital and lowest unoccupied molecular orbital, promote efficient reverse intersystem crossing (RISC), and effectively inhibit the molecular structure relaxation when electron transition, so as to realize narrow-band emission.In the prepared OLED device, narrow-band emission and high external quantum efficiency are realized at the same time.This kind of material has broad application prospect in next-generation high-definition display and lighting devices.

The invention discloses a condensed ring compound containing a boron-nitrogen covalent bond and an organic electroluminescent device thereof, the organic compound has a structure as shown in a general formula I, and a highest occupied molecular orbital (HOMO) and a lowest unoccupied molecular orbital (LUMO) are induced to be positioned on different atoms through a multiple resonance effect, so that the bonding / anti-bonding characteristic between the atoms is weakened. According to the invention, the change of electron density between atoms generated by radiative transition from the lowest excited state to the ground state is greatly reduced, so that the telescopic vibration is reduced, and narrow spectrum emission is effectively realized.

Optoelectronic component (100) comprising: a substrate (102); a first electrode (104) disposed on the substrate (102) and having a first reflective surface (104a); a second electrode (112) disposed above the first electrode (104) and having a second reflective surface (112a), the second reflective surface (112a) and the first reflective surface (104a) being configured to form an optical cavity; a first layer (106) comprising a first material disposed between the first reflective surface (104a) and the second reflective surface (112a); a second layer (108) comprising a second material disposed between the first layer (106) and the second reflective surface (112a), the second material being different from the first material; and a third layer (110) comprising a third material disposed between the first layer (106) and the second layer (108), the third material being different from the first material and the second material, wherein the second material has a highest occupied molecular orbital (218-1) having a higher energy than the highest occupied molecular orbital (220-1) of the third material, and a lowest unoccupied molecular orbital (218-2) having a higher energy than the lowest unoccupied molecular orbital (220-2) of the third material, and the third material has a highest occupied molecular orbital (220-1) having a higher energy than the highest occupied molecular orbital (216-1) of the first material, and a lowest unoccupied molecular orbital (220-2) having a higher energy than the lowest unoccupied molecular orbital (216-2) of the first material; wherein the first material, the second material and the third material each comprise at least one organic material or a compound of at least one organic material and the energy levels of the first material, the second material and the third material are arranged such that when the optoelectronic component (100) is irradiated by means of an electromagnetic wave, - charge carrier pairs consisting of a charge carrier of a first type and a charge carrier of a second type are generated in the third layer (110) by absorption of the electromagnetic wave in the third material, - the charge carrier pairs generated in the third layer (110) are separated at the interface of the third layer (110) to the first or second layer (106, 108), wherein • Charge carriers of the first type of a charge carrier pair generated in the third layer (110) are transferred from the third layer (110) to the first layer (106) when a charge carrier pair generated in the third layer (110) comes to the interface between the first layer (106) and the third layer (110); • the transfer of charge carriers of the second type of a charge carrier pair generated in the third layer (110) to the first layer (106) is prevented when a charge carrier pair generated in the third layer (110) comes to the interface between the first layer (106) and the third layer (110); • Charge carriers of the second type of a charge carrier pair generated in the third layer (110) are transferred from the third layer (110) to the second layer (108) when a charge carrier pair generated in the third layer (110) comes to the interface between the second layer (108) and the third layer (110); and • the transfer of charge carriers of the first type of a charge carrier pair generated in the third layer (110) to the second layer (108) is prevented when a charge carrier pair generated in the third layer (110) comes to the interface between the second layer (108) and the third layer (110); - the transferred charge carriers of the first type in the first layer (106) are transported to the first electrode (104), and - the transferred charge carriers of the second type in the second layer (108) are transported to the second electrode (112), wherein the third layer (110) consists of at least two individual parts of the third material, wherein the individual parts are spaced from each other by a gap, so that the third layer (110) is arranged as a non-closed layer, and wherein the third layer (110) is arranged such that it is located in a maximum of a longitudinal mode of the electromagnetic wave when the optoelectronic component (100) is irradiated by means of the electromagnetic wave.

The invention discloses a quantum dot luminescent material, a quantum dot patterning method, a quantum dot film and a display device. The quantum dot luminescent material comprises a plurality of quantum dots, a plurality of ligands and a plurality of cross-linking reactants, wherein the ligands are connected with the quantum dots; the cross-linking reactant is configured to perform a cross-linking reaction to connect at least two quantum dots, and the cross-linking reactant is a cross-linking molecule or a cross-linking group; the quantum dot and the crosslinking reactant meet at least one of the following conditions: the lowest unoccupied molecular orbital (LUMO) energy level of the crosslinking reactant is located outside the band gap of the quantum dot; the highest occupied molecular orbital (HOMO) energy level of a crosslinking reactant is located outside the band gap of the quantum dot. The quantum dot light-emitting layer prepared from the quantum dot light-emitting material provided by the invention can reduce or prevent photon-generated carriers generated by quantum dot excitation from being transferred to a cross-linking reactant to a certain extent, so that the performance of a display device is improved.

Provided is a light-emitting device in which a highest occupied molecular orbital (HOMO) energy value of an energy level linking compound (HOMOC) and a HOMO energy value of a hole transport layer (HOMOHTL) satisfy Condition (1):HOMOC−HOMOHTL≤0.15 eV.  Condition (1)

A display apparatus includes a substrate, a first electrode on the substrate, a second electrode on the first electrode, an emission layer between the first electrode and the second electrode, and a hole transport layer located between the first electrode and the emission layer, and including a first mixed layer in which a first material and a second material different from the first material are mixed with each other, wherein an absolute value of a difference between a Highest Occupied Molecular Orbital (HOMO) energy level of the first material and a HOMO energy level of the second material is about 0.3 eV or less.

The application discloses a research method for interaction between a new pollutant and DNA, and the method comprises the following steps: using a DFT method in quantum chemistry calculation software to optimize the molecular structure of the new pollutant and deoxy nucleoside; using Multiwfn software to obtain the contribution of each atom to a molecular orbital and atomic charge distribution; finding an electrophilic site of the new pollutant and a nucleophilic site of the deoxy nucleoside; using molecular docking software to perform docking calculation on the new pollutant and a double-stranded DNA fragment and search for an optimal combination position; using a UV-Vis ultraviolet spectrophotometer to perform ultraviolet spectrum titration on the interaction between the new pollutant and the double-stranded DNA; using a super high performance liquid chromatography-mass spectrometry method to perform gradient elution, detecting the deoxy nucleoside through a multiple reaction detection method, calculating a reaction rate, and identifying a deoxyribose unit prone to adduct reaction with the new pollutant; and analyzing the detection result.

The invention discloses a boron-containing thermal activation delayed fluorescent material and application thereof, and belongs to the technical field of electroluminescent materials. The invention relates to the technical field of organic electroluminescence. In the material, a boron-nitrogen resonance skeleton and a donor-acceptor unit are subjected to integrated molecular design, and the boron-nitrogen resonance skeleton is used as an electron acceptor unit and is connected with a strong electron donor unit through a reasonable space and an electron structure to generate a unique synergistic effect. The material can accurately regulate and control the distribution and overlapping degree of the highest occupied molecular orbital and the lowest unoccupied molecular orbital, promotes efficient reverse intersystem crossing (RISC), and effectively inhibits molecular structure relaxation during electron transition, thereby realizing narrow-band emission. And narrow-band emission and high external quantum efficiency can be simultaneously realized in the prepared OLED device. The material has a wide application prospect in next-generation high-definition display and illumination devices.

The invention belongs to the field of organic photoelectric materials and biomedical treatment, and discloses a preparation method and application of a near-infrared material taking 3, 4-ethylenedioxythiophene as a pi bridge. On the basis of increasing the conjugation degree, the near-infrared material is constructed by constructing different donor units. According to the invention, 3, 4-ethylenedioxythiophene (EDOT) is used as a pi bridge to increase the degree of conjugation, cyano indanone is used as an electron withdrawing group and is connected with a plurality of donors, and two D-pi-A type near-infrared molecules are designed and synthesized. Cyanoindigo ketone has very strong electron withdrawing capability, can realize low LUMO (lowest unoccupied molecular orbital) energy level, and can also form strong pi accumulation, so that high electron mobility can be obtained, and the preparation of near-infrared materials is realized by enhancing mechanisms such as conjugated chain length and intramolecular charge transfer. A thought is provided for the design of the molecules.

The present invention provides a method for constructing a quantum state, a quantum computer device, and a storage medium. By analyzing the energy levels of zero-dimensional, one-dimensional, and two-dimensional carbon nanomaterials and carbon nanomaterial models with different combinations of additional numbers of electrons, and using the Fermi distribution formula, we systematically analyze how the electron occupation probability of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) varies with temperature. Under a specific amount of applied charge, the combined occupation probability of the HOMO and LUMO remains constant at 1, which can be regarded as a quantum bit. The quantum state can also be precisely controlled by temperature regulation, providing a new foundation for the construction of quantum states in quantum computers and solving the problem of the difficulty of constructing quantum states.

A light emitting device in which: a) an absolute value of a lowest unoccupied molecular orbital (LUMO) energy level of a first electron transporting compound (ET-1) is smaller than an absolute value of a LUMO energy level of a host compound (H-1), b) an absolute value of a LUMO energy level of a second electron transporting compound (ET-2) is smaller than an absolute value of a LUMO energy level of a third electron transporting compound (ET-3), c) and an absolute value of a LUMO energy level of the second electron transporting compound (ET-2) is smaller than an absolute value of a LUMO energy level of the first electron transporting compound (ET-1).

The application belongs to the technical field of organic electroluminescent materials, and provides an iridium metal heterocyclic phosphorescent doped material and an organic electroluminescent device, wherein the doped material has a compound general formula with a structure shown in formula I, a quinoline and a naphthalene ring are connected through silane or germane to form a silicon or germanium six-membered heterocyclic structure, then reacted with an iridium metal and a diketone monomer to obtain an iridium metal heterocyclic phosphorescent organic luminescent material. The heteroatom silicon or germanium in the material can adjust the molecular orbital HOMO and LUMO energy levels, meanwhile, the polarity of the heteroatom promotes electron migration, reduces the interface potential barrier and the electron injection barrier, reduces the carrier injection loss, and improves the carrier mobility, thereby reducing the driving voltage and improving the external quantum efficiency of the device. In addition, the silicon or germanium heterocycle has good rigidity, so that the overall stability of the structure is enhanced, and the rigid structure can prolong the service life of the device.

The goal is to automate the determination of the active space, which is useful for quantum chemical calculations. [Solution] The active space determination program obtains occupancy data, which includes data showing the time-series changes in the number of electrons occupied in each of multiple molecular orbitals. Using the occupancy data as input, the program calculates the solution to a mathematical optimization model formulated with constraints that keep the sum of the number of electrons occupied in multiple molecular orbitals constant, and an objective function that gives a relatively higher evaluation to combinations of molecular orbitals whose time-series changes in the number of electrons occupied are negatively correlated with combinations whose time-series changes in the number of electrons occupied when selecting a subset from multiple molecular orbitals to be used in quantum chemical calculations, compared to combinations whose time-series changes in the number of electrons occupied are positively correlated. The program then has the computer execute the calculation and output the result.

An imaging element according to an embodiment of the present disclosure is provided with: a first electrode; a second electrode disposed opposite to the first electrode; an organic layer disposed between the first electrode and the second electrode and including at least a photoelectric conversion layer; a first semiconductor layer disposed between the second electrode and the organic layer and containing at least one of a carbon-containing compound and an inorganic compound, the electron affinity of the carbon-containing compound being greater than the work function of the first electrode, and the work function of the inorganic compound being greater than the work function of the first electrode; and a second semiconductor layer disposed between the second electrode and the first semiconductor layer, and the absolute value B of the difference between the highest occupied molecular orbital (HOMO) energy level and the Fermi energy level of the second electrode is greater than or equal to the absolute value A of the difference between the first lowest unoccupied molecular orbital (LUMO) energy level calculated from the optical band gap and the Fermi energy level, or has an energy level within a band gap where the density of states is 1 / 10000 or more relative to the HOMO energy level near the Fermi energy level.

Provided is an electrophotographic photosensitive member including a support, a charge-generating layer, a first hole-transporting layer, and a second hole-transporting layer, wherein the second hole-transporting layer contains a hole-transportable compound represented by the formula (1) (mass: W1, energy value of the highest occupied molecular orbital: CTM1HOMO), and a hole-transportable compound represented by the formula (2) (mass: W2) and / or a hole-transportable compound represented by the formula (3) (mass: W3) (energy value of the highest occupied molecular orbital: CTM2HOMO), wherein a value calculated from the expression (I) is from 0.05% by mass to 5.0% by mass, and wherein the expression (II) is satisfied: (W2+W3) / (W1+W2+W3)×100 (% by mass) . . . Expression (I); and 0.05 (eV)≤|CTM2HOMO|−|CTM1HOMO|≤0.30 (eV) . . . (II).

According to the glycine derivative-doped hole transport layer and the preparation and application methods thereof, amino groups (-NH2) in glycine salt can interact with polar groups of Me-4PACz, dispersion of Me-4PACz in a solution and on the surface of nickel oxide is assisted, and meanwhile, benzene rings contained on the selected derivative can contribute to electron conduction of the hole transport layer, so that the hole transport layer has a good hole transport effect on the surface of nickel oxide. Meanwhile, the halogen substituent group can change the work function of the hole transport layer substrate, forms the highest occupied molecular orbital (HOMO) energy level for matching the broadband gap perovskite, reduces the non-radiative recombination of the hole transport layer / perovskite interface, improves the stability of the lower interface of the perovskite active layer, and improves the photoelectric conversion efficiency. The efficiency and the stability of the wide-band gap perovskite solar cell prepared by using the hole transport layer material are remarkably improved.

The application discloses a first-principle-based conductive polyaniline doped acid screening method and device and a storage medium, and belongs to the field of electrical properties of conductive materials. The method first constructs finite molecular models and periodic molecular models of different types of doped protonic acids of aniline tetramer, performs geometric optimization on the finite molecular models, and calculates electrostatic potential, frontier molecular orbit and energy gap; then, K-point convergence test is carried out on the periodic molecular models; the periodic molecular models with the optimal K-point grid density are subjected to geometric optimization and calculation of state density; the electronic structures and conductive properties of the finite molecular models and the periodic molecular models of different types of doped protonic acids are compared and analyzed, and the conductive polyaniline doped acid with high conductivity is screened. The method can explain the phenomenon of the significant improvement of the conductivity of the doped-state polyaniline from a deeper level, thereby accurately guiding the screening and reverse design of new materials.

The invention relates to the technical field of organic light-emitting diode materials, and discloses a synthesis method of a monomolecular white-light organic light-emitting diode material. Comprising the following steps: determining the lowest unoccupied molecular orbital of a compound, analyzing the absorption spectrum and emission spectrum of the compound, the spin-orbit coupling effect of the compound, analyzing the photophysical and photochemical characteristics, synthesizing a diode material, synthesizing reactants of SBF-CPTZ and SBF-2CPTZ, namely 706 yuan / 100g of 2-PTCN (purity of 98%), 678 yuan / 100g of 2-bromo-9, 9 '-SRFR (purity of 98%), 1080 yuan / 100g of 2, 7-dibromo-9, 9'-SRFR (purity of 98%), 100 yuan / 100g of 2, 7-dibromo-9, 9 '-SRFR (purity of 98%), 100 yuan / 100g of 2, 7-dibromo-9, 9' the price is at a lower level; in the aspect of yield, the actual yield of 5CzOXD can only reach 80% due to the fact that 5CzOXD has large steric hindrance, while the yield of SBF-CPTZ and the yield of SBF-2CPTZ can reach 90%, and compared with 5CzOXD, the yield of 5CzOXD and the yield of SBF-CPTZ and the yield of SBF-2CPTZ are greatly improved.