Search results for "Methyl Compounds"

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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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