Search results for "Phenyl Radicals"

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Electronic structure of tetraphenyldithiapyranylidene : A valence effective Hamiltonian theoretical investigation

1992

We present a theoretical investigation of the electronic structure of tetraphenyldithiapyranylidene (DIPSΦ4) using the nonempirical valence effective Hamiltonian (VEH) method. Molecular geometries are optimized at the semiempirical PM3 level which predicts an alternating nonaromatic structure for the dithiapyranylidene (DIPS) framework. The VEH one‐electron energy level distribution calculated for DIPSΦ4 is presented as a theoretical XPS simulation and is analyzed by comparison to the electronic structure of its molecular components DIPS and benzene. The theoretical VEH spectrum is found to be fully consistent with the experimental solid‐state x‐ray photoelectron spectroscopy (XPS) spectrum…

HamiltoniansOptimizationValence (chemistry)ChemistryPhotoemission spectroscopyGaussian orbitalPhenyl RadicalsGeometryGeneral Physics and AstronomyElectronic structureMoleculesMolecular physicsUNESCO::FÍSICA::Química físicasymbols.namesakeMolecular geometryElectronic StructureX-ray photoelectron spectroscopyComputational chemistrysymbolsPhysical and Theoretical ChemistryIonization energy:FÍSICA::Química física [UNESCO]Hamiltonian (quantum mechanics)Phenyl Radicals ; Electronic Structure ; Pyrans ; Hamiltonians ; Geometry ; Optimization ; MoleculesPyrans
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