Theoretical study of torsion and its effect on the structural and electronic properties of cyano-substituted poly (p-phenylene vinylene) and its derivatives

M. Fahlman*, Jean-Luc Bredas

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

19 Scopus citations

Abstract

We report the results of a theoretical study on torsion and its effect on the structural and electronic properties of cyano-substituted poly (p-phenylene vinylene) and its dimethoxy and dimethyl ring-substituted derivatives. Geometries, inter-ring torsion potentials, and potentials associated with torsion of the ring substituents are calculated using the semiempirical quantum-chemical Austin model 1 method. The evolution of the bandgap, ionization potential, and electron affinity is evaluated using the pseudopotential valence effective Hamiltonian method.

Original languageEnglish (US)
Pages (from-to)39-46
Number of pages8
JournalSynthetic Metals
Volume78
Issue number1
DOIs
StatePublished - Mar 15 1996

Keywords

  • Cyano substitution
  • Electronic properties
  • Poly (p-phenylene vinylene)
  • Structures
  • Torsion

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry

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