Search results for "Unit Cell"

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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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