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160 results about "Molecular orbital energy" patented technology

Organic semiconductor material and organic thin film transistor using the same

The embodiment of the invention discloses a compound. In the technical scheme, selecting a plane rigid trapezoid molecule s-indacene [1,2-b:5,6-b'] dithiophene containing sulphur atoms as a core, and utilizing the inter-lapping of pi electron cloud and the weak interaction of sulphur atoms to realize the strong interaction of the molecules; introducing dicyanovinyl of strong electron-withdrawing in the radial direction of the trapezoid core to reduce the unoccupied highest molecular orbital energy level of the molecule and simultaneously expand the degree of conjugation in the radial direction of the molecule so as to realize the effective injection and transmission of the electron; and introducing alkyl at the end of the trapezoid core to improve the self-organizing capability of the molecule during the process of film formation, thereby achieving a high ordered film to be used in an organic film transistor. The experiment shows that the electron mobility of the organic semiconductor material composed of the compound provided by the invention is 0.33cm2/V.s, and the electron mobility of the organic semiconductor material provided by the invention is significantly increased than the electron mobility of the organic semiconductor material provided by the prior art.
Owner:CHANGCHUN INST OF APPLIED CHEMISTRY - CHINESE ACAD OF SCI

Method for forecasting acute toxicity of organic compounds by building quantitative structure-activity relationship model with quantum chemistry method

InactiveCN103646180APredict toxicityChemical property predictionSpecial data processing applicationsMolecular orbital energyAb initio quantum chemistry methods
The invention discloses a method for forecasting the acute toxicity of organic compounds by building a quantitative structure-activity relationship model with a quantum chemistry method. The method fully geometrically optimizes compound structures by using a Gaussian procedure so as to obtain quantum chemistry parameters including molecular volume, relative molecular mass, highest occupied molecular orbital energy, lowest unoccupied molecular orbital energy, energy gaps of frontier molecular orbital, dipole moment, solvation energy, electron energy and the like; using the quantum chemistry parameters and a hydrophobicity parameter as structural descriptors; in combination with toxicity data, quantitative relationship equations between various structural descriptors and toxicity are established according to a written procedure based on partial least square stepwise linear regression to obtain the multiple correlation coefficient, F-test value and sum of squared residuals, and then the model is verified so as to guarantee the external predictive ability. Therefore, the method can quickly and effectively forecast the toxicity of organic compounds to be studied, and provide necessary basic data for risk assessment and supervision of chemicals.
Owner:SHANDONG UNIV

White light organic electroluminescent device and manufacturing method thereof

The invention discloses a white light organic electroluminescent device which comprises a substrate, an anode layer, a cathode layer and an organic functional layer which is arranged between the anode layer and a cathode layer; the organic functional layer comprises a hole injection layer, a hole transmission and exciton blocking layer, a blue phosphorescence luminescent layer, a spacing layer, acomplementary phosphorescence luminescent layer and an electronic transmission layer; and the triplet state energy level of the hole transmission and exciton blocking layer is not less than that of the main material in the blue phosphorescence luminescent layer, the lowest unoccupied molecular orbit energy level of the spacing layer is higher than that of a blue phosphorescence luminescent material, and the triplet state energy level of the spacing layer is not less than that of the main material in a blue light emitting layer. By using the device, defects in the prior art are overcome, the performances and color stability under high current density of the device are improved, an efficient, stable and phosphorescence white light device is obtained, the cost of raw materials is lowered, and the device is more suitable for industrial production in large scale.
Owner:UNIV OF ELECTRONICS SCI & TECH OF CHINA

Quantum dot electroluminescent device and preparation method thereof

The invention provides a quantum dot electroluminescent device and a preparation method thereof. The quantum dot electroluminescent device comprises a first electrode layer; a quantum dot light emitting layer disposed on the surface of the first electrode layer; a functional layer disposed on a surface of the quantum dot light emitting layer remote from the first electrode layer, the functional layer includes a first sub-functional layer, a second sub-functional layer and a third sub-functional layer stacked in sequence, the second sub-functional layer comprises an electron transport material,the band gap widths of the materials corresponding to the first and third sub-functional layers are larger than that of the electron transport material, the highest occupied molecular orbital energylevels of the materials corresponding to the first and third sub-functional layers are smaller than that of the electron transport materials, and the lowest unoccupied molecular orbital energy levelsof the materials corresponding to the first and third sub-functional layers are larger than that of the electron transport materials, respectively. A second electrode layer disposed on a surface of the functional layer remote from the quantum dot light emitting layer. By adoption of the quantum dot electroluminescent device, while balanced carrier injection is realized, the material applicabilityis improved.
Owner:NANJING TECH CORP LTD

Additive for nonaqueous electrolyte, nonaqueous electrolyte, and electricity storage device

The present invention aims to provide an additive for a non-aqueous electrolyte solution with excellent storage stability capable of forming a stable SEI on the surface of an electrode to improve cell performance such as a cycle performance, a discharge/charge capacity, and internal resistance, when the additive is used for electrical storage devices such as non-aqueous electrolyte solution secondary cells and electric double layer capacitors. The present invention also aims to provide a non-aqueous electrolyte solution containing the additive for a non-aqueous electrolyte solution and to provide an electrical storage device using the non-aqueous electrolyte solution. The present invention is an additive for a non-aqueous electrolyte solution, comprising a compound that has a structure represented by the formula (1-1) or (1-2):
in which A represents CmH(2m-n)Zn, m being an integer of 1 to 6, n being an integer of 0 to 12, and Z representing a substituted or unsubstituted alkyl group, a silyl group, a phosphonic acid ester group, an acyl group, a cyano group, or a nitro group, the compound having a lowest unoccupied molecular orbital energy of −3.0 to 0.4 eV, a standard enthalpy of formation of −220 to −40 kcal/mol, and an enthalpy change with hydrolysis reaction of −5 to 5 kcal/mol.
Owner:SUMITOMO SEIKA CHEM CO LTD

Light-emitting device, display device and lighting device containing light-emitting device, and solar cell

The invention provides a light-emitting device, a display device and lighting device containing the light-emitting device and a solar cell. The light-emitting device comprises an anode layer, a first hole transport layer, a light-emitting layer and a cathode layer, wherein the first hole transport layer is arranged on the surface of the anode layer, and a material for forming the first hole transport layer comprises nanoparticles; the nanoparticles are organic polymer hole transport material-metal sulfide; an organic polymer hole transport material is connected with metal sulfide through a covalent bond; the highest occupied molecular orbital energy level of the metal sulfide is deeper than that of the organic polymer hole transport material; the light-emitting layer is arranged on the surface, far away from the anode layer, of the first hole transport layer, and the material for forming the light-emitting layer comprises a light-emitting material; and the cathode layer is arranged on the surface, far away from the first hole transport layer, of the light-emitting layer. The rates that electrons and holes in the light-emitting device are injected into the light-emitting layer are basically consistent, so that the electrons and the holes approach or reach injection balance, the light-emitting efficiency of the device is improved and the service life of the device is prolonged.
Owner:NANJING TECH CORP LTD
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