CONFORMATIONAL PROPERTIES OF POLY(p-PHENYLENE VINYLENE)*)

    loading  Checking for direct PDF access through Ovid

Abstract

We investigate the quasiparticle conformational defects (excitons, polarons and bipolarons) in the phenylene vinylene oligomers. The conformations are determined by means of the minimization of the total Hartree-Fock energy calculated at 3–21G level. The infrared vibrational transitions are calculated and the types of vibrations are assigned. The theoretical spectra are in good agreement with the experimental vibrational spectrum of poly(p-phenylene vinylene).

Related Topics

    loading  Loading Related Articles