Search results for "Ionization Potential"

showing 3 items of 3 documents

Theoretical study of the effect of substituent and backbone conformation on the electronic properties of symmetrically substituted poly(di‐n‐alkylsil…

1994

We present the results of ab initio 3‐21G∗ geometry optimizations and valence effective Hamiltonian (VEH) band structure calculations aimed at determining the evolution of the geometric and electronic (ionization potential, electron affinities, and band gaps) properties of all‐trans poly(dimethylsilane), poly(diethylsilane), poly(di‐n‐propylsilane), and poly(di‐n‐butylsilane) when increasing the size of the alkyl group. In the latter polymer, we have also studied the 7/3 conformation, in order to analyze the effect of the backbone conformation on the geometric and electronic structure. The VEH ionization potentials of all‐trans poly(di‐n‐alkylsilanes) are almost equal, and as experimental p…

OptimizationEnergy GapPropyl CompoundsBand gapAb initioSubstituentGeometryGeneral Physics and AstronomyElectronic structurechemistry.chemical_compoundAb initio quantum chemistry methodsComputational chemistryMethyl CompoundsConformational ChangesPhysical and Theoretical ChemistryBand Structure:FÍSICA::Química física [UNESCO]Electronic band structureAlkyl Compounds ; Silanes ; Organic Polymers ; Conformational Changes ; Ab Initio Calculations ; Geometry ; Optimization ; Band Structure ; Affinity ; Ionization Potential ; Energy Gap ; Methyl Compounds ; Ethyl Compounds ; Propyl CompoundsDimethylsilaneOrganic PolymersSilanesUNESCO::FÍSICA::Química físicaCrystallographyAlkyl CompoundsIonization PotentialAffinitychemistryEthyl CompoundsIonization energyAb Initio Calculations
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New Electroactive Polymers with Electronically Isolated 4,7-Diarylfluorene Chromophores as Positive Charge Transporting Layer Materials for OLEDs

2021

The OLED materials were developed in the frame of project funded by the Research Council of Lithuania (grant No. S-LLT-19-2). B.Z. is thankful to the National Natural Science Foundation of China (No. 51773195), and the Research & Development Projects in Key Areas of Guangdong Province, China (No. 2019B010933001). We are also obliged to D. Volyniuk for measurements of the ionization potentials.

Materials sciencePharmaceutical Science02 engineering and technologyFluorene010402 general chemistry01 natural sciencesArticleAnalytical Chemistrylcsh:QD241-441fluorenechemistry.chemical_compoundlcsh:Organic chemistryDrug Discovery:NATURAL SCIENCES:Physics [Research Subject Categories]Electroactive polymersOLEDThermal stabilityPhysical and Theoretical Chemistrychemistry.chemical_classificationorganic light emitting diodeThin layersOrganic ChemistryPolymer021001 nanoscience & nanotechnology0104 chemical sciencesAmorphous solidfluoreneChemical engineeringchemistryhole transporting materialChemistry (miscellaneous)polyetherorganic light-emitting diodeMolecular Medicineionization potential0210 nano-technologyGlass transitionMolecules
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Theoretical determination of the geometric and electronic structures of oligorylenes and poli(peri‐naphthalene)

1992

We present a theoretical investigation of the electronic structure of oligorylenes (from perylene to heptarylene, including also the naphthalene molecule) and their corresponding polymer poly(peri‐naphthalene) (PPN) using the nonempirical valence effective (VEH) method. The geometry of the unit cell used to generate the polymer is extrapolated from the PM3‐optimized molecular geometries of the longest oligorylenes. That geometry shows some bond alternation along the perimeter carbon chains and a bond length of ≊1.46 Å is calculated for the peri bonds connecting the naphthalene units. The VEH one‐electron energy level distributions calculated for oligorylenes are used to interpret the experi…

OptimizationChemical BondsBand gapStereochemistryExtrapolationElectric ConductorsGeometryGeneral Physics and AstronomyElectronic structureMolecular physicsEnergy LevelsMolecular orbitalPhysical and Theoretical ChemistryBand Structure:FÍSICA::Química física [UNESCO]Electronic band structurePeryleneFilmsValence (chemistry)Organic PolymersChemistryElectronic Structure ; Perylene ; Naphthalene ; Organic Polymers ; Unit Cell ; Geometry ; Extrapolation ; Optimization ; Chemical Bonds ; Carbon ; Chains ; Energy Levels ; Ionization Potential ; Affinity ; Band Structure ; Electric Conductors ; Films ; PyrolysisUnit CellChainsCarbonUNESCO::FÍSICA::Química físicaBond lengthIonization PotentialMolecular geometryElectronic StructureAffinityIonization energyNaphthalenePyrolysis
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