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RESEARCH PRODUCT
Geometric and electronic structure of dithiapyranylidine: evolution upon oxidation
R. Viruela‐martinP. M. Viruela‐martinEnrique Ortísubject
chemistry.chemical_classificationBiphenylDouble bondChemistryPhotoemission spectroscopyMechanical EngineeringMetals and AlloysX-rayAromaticityElectronic structureCondensed Matter PhysicsElectronic Optical and Magnetic MaterialsCrystallographychemistry.chemical_compoundMechanics of MaterialsComputational chemistryMaterials ChemistrySingle bondMoleculedescription
Abstract We present a theoretical investigation of the modifications that successive oxidation induces on the geometric and electronic structures of the π-electron donor dithiapyranylidene. The lengthening of the double bonds and the shortening of the single bonds calculated as the molecular charge increases indicate a gain of aromaticity with oxidation. Both the geometricand the electronic structure of dithiapyranylidene show a clear evolution towards those of biphenyl as oxidation takes place.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1993-04-01 | Synthetic Metals |