Optical properties and delocalization of excess negative charges on oligo(phenylenevinylene)s: A quantum chemical study

Article Abstract:

A quantum chemical study of the electronic structure of negatively charged phenylenevinylene (PV) oligomers and methoxy-substituted derivatives is presented. The optical absorption spectra of the negatively charged PVs were calculated using time-dependent density functional theory and the singly excited configuration interaction method with an intermediate neglect of differential overlap reference wave function.

Spectra, Optical properties, Density functionals, Density functional theory, Electron configuration, Oligomers, Phenyl compounds

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Efficient charge transport along phenylene-vinylene molecular wires

Article Abstract:

The motion charge carriers along isolated phenylene-vinylene (PV) chains are studied by using a combination of experimental and theoretical methods. The combined experimental and theoretical study has shown that an intrachain charge carrier mobility of a few tens of [cm.sup.2]/(Vs) is expected for an infinitely long PV chain without conjugation breaks.

Charge transfer, Chemical properties, Atomic properties, Vinyl compounds

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