Theoretical investigation of the conformational behavior of 2,2′-bithiophene

C. Quattrocchi*, R. Lazzaroni, J. L. Brédas

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

63 Scopus citations

Abstract

Quantum-chemical calculations are used to investigate the conformational structure of 2,2′-bithiopehen taken as a model for polythiophene. The geometries of the optimal syn and anti conformations are fully optimized at the ab initio level using a double-zeta polarized (DZP) basis set. The energetics of the torsion around the inter-ring single bond are determined, within the rigid-rotor approximation, on the basis of these optimized geometries. The effects of electron correlation are analyzed with M∅ller-Plesset perturbation theory (MP2).

Original languageEnglish (US)
Pages (from-to)120-124
Number of pages5
JournalChemical Physics Letters
Volume208
Issue number1-2
DOIs
StatePublished - Jun 4 1993
Externally publishedYes

ASJC Scopus subject areas

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

Cite this