Theoretical study of torsion potentials in trans-stilbene and substituted trans-stilbenes: Modeling torsions in poly(paraphenylene vinylene) and derivatives

O. Lhost*, J. L. Brédas

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

121 Scopus citations

Abstract

We present ab initio and semiempirical quantum-chemical calculations as well as simple molecular mechanics calculations on the gas-phase torsion potentials of 1,1′-(trans-1,2-ethenediyl) tobenzene, commonly known as trans-stilbene, and derivatives of trans-stilbene substituted by methyl or methoxy side groups: 1,1′-(trans-1,2-ethenediyl), bis-2,5-dimethylbenzene, and 1,1′-(trans-1,2-ethenediyl) bis-2,5-dimethoxybenzene. Our results are discussed in light of recent experimental data on poly(paraphenylene vinylene), poly(dimethyl paraphenylene vinylene), and poly(dimethoxy paraphenylene vinylene).

Original languageEnglish (US)
Pages (from-to)5279-5288
Number of pages10
JournalThe Journal of Chemical Physics
Volume96
Issue number7
StatePublished - 1992
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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