51 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)

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.

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.

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.

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 application discloses a hole transport layer doped with a glycine derivative and a preparation and application method thereof. The amino group (-NH2) in the glycine salt can interact with the polar group of Me-4PACz, helping the dispersion of Me-4PACz in a solution and on a nickel oxide surface. The benzene ring contained on the selected derivative can help the electron conduction of the hole transport layer, and the halogen substituent group can change the work function of the hole transport layer, form a highest occupied molecular orbital (HOMO) energy level matched with a wide-bandgap perovskite, reduce the non-radiative recombination of a hole transport layer / perovskite interface, improve the stability of a lower interface of a perovskite active layer, and significantly improve the efficiency and stability of a wide-bandgap perovskite solar cell prepared by applying the hole transport layer material.

One embodiment of the present invention relates to a light-emitting device comprising a first electrode disposed on a main surface of an element substrate, an insulating layer having an opening, an organic layer including a light-emitting layer, and a second electrode, wherein: the highest occupied molecular orbital (HOMO) level of a first compound in the organic layer is higher than the HOMO level of a second compound in the organic layer; the organic layer includes a first region in contact with the first electrode in the opening, and a second region disposed on an inclined part; and the concentration of the first compound in the first region is higher than the concentration of the first compound in the second region.

The invention discloses a host material, a double-host organic electroluminescent material and a preparation method and application thereof, and relates to the technical field of organic electroluminescent materials. According to the main body material provided by the invention, after the condensation positions of benzene (naphthalene), thianthrene, phenoxathiane and phenothiazine are changed, the molecular structure is changed, and the energy levels of the highest occupied molecular orbital and the lowest unoccupied molecular orbital of the material are changed. When the material is matched with other main body materials, the potential barrier of charge injection is reduced, so that the driving voltage is reduced. According to the dual-host organic electroluminescent material provided by the invention, the first host material has faster electron mobility, higher quantum efficiency, stable rigid structure and longer service life, triplet excitons can be dispersed on two hosts by using the dual-host material, triplet-triplet annihilation can be reduced, and the quantum efficiency of the dual-host organic electroluminescent material is improved. When the two are used as the main body of the light-emitting layer, the driving voltage can be reduced, and the efficiency and the service life of the device can be improved.

A light emitting device comprises a first electrode (110, Figure 1), an electron blocking layer (130, Figure 1), a first light emitting layer (150, Figure 1), an electron transport layer (170, Figure 1) and a second electrode (200, Figure 1). The first light emitting layer comprises first and second p-type hosts PH1 and PH2, an n-type host NH, and a dopant D. A highest occupied molecular orbital (HOMO) energy level of the first p-type host is lower than that of the second p-type host, and a hole mobility of the second p-type host is greater than that of the first p-type host. The first and second p-type hosts may be tertiary arylamine compounds, differing by a component of an organic substituent that binds to nitrogen. The n-type host may be triazole, triazine, benzothiazole, carbazole, benzimidazole or oxadiazole.

Disclosed is a light-emitting element including an anode, a first functional layer over the anode, an emission layer over and in contact with the first functional layer, an electron-transporting layer over the emission layer, and a cathode over the electron-transporting layer. The first functional layer includes a first hole-transporting material and a hole-trapping material. The emission layer includes a host material, an emission material, and the hole-trapping material. Concentrations of the hole-trapping material are lower than concentrations of the first hole-transporting material and the host material in the first functional layer and the emission layer, respectively. A highest occupied molecular orbital level of the hole-trapping material is higher than a highest occupied molecular orbital level of the first hole-transporting material and a highest occupied molecular orbital level of the host material.

A light emitting device comprises a first electrode (110, Figure 1), an electron blocking layer (130, Figure 1), a first light emitting layer (150, Figure 1), an electron transport layer (170, Figure 1) and a second electrode (200, Figure 1). The first light emitting layer comprises a p-type host PH, first and second n-type hosts NH1 and NH2, and a dopant GD. A lowest unoccupied molecular orbital (LUMO) energy level of the first n-type host is higher than that of the second n-type host, and a hole mobility of the first n-type host is greater than that of the second n-type host and smaller than that of the p-type host. An electron mobility of the second n-type host may be greater than that of the first n-type host. The p-type host may comprise a substituted or unsubstituted 3,3’-bicarbazole compound. The first n-type host may comprise a triazene or pyrimidine substituent.

The invention provides a compound containing a bis-triazine structure and an organic electroluminescent device thereof, and relates to the technical field of organic electroluminescent materials. The invention aims to solve the technical problems that the electron mobility of a conventional electron transport material is relatively low, and the highest occupied molecular orbital (HOMO) energy level of a hole blocking material is relatively shallow, so that the luminous efficiency of an organic electroluminescent device is relatively low. The invention provides the compound containing the bis-triazine structure, the compound has an appropriate triplet state energy level, the electron mobility can be improved, and the compound can effectively improve the luminous efficiency and prolong the service life of the device when being used for functional layer materials such as an electron transport layer and a hole blocking layer of the organic electroluminescent device.