Geometric and electronic structures of isothianaphthene and thieno[3,4-C]thiophene: A theoretical investigation

Jean-Luc Bredas*, B. Themans, J. M. Andre, A. J. Heeger, F. Wudl

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

61 Scopus citations

Abstract

We present a theoretical (MNDO-SCF-MO and VEH) investigation of the geometry and electronic properties of isothianaphthene (benzo[c]-thiophene) and another thiophene derivative, thieno[3,4-c]thiophene. Our goal is to understand better, at the molecular level, the reasons for a small band-gap in polyisothianaphthene and possibly to guide the organic synthesis towards other interesting polymeric materials. Compared to the parent thiophene molecule, isothianaphthene and thieno[3,4-c]thiophene possess significantly lower ionization potentials and present a strongly conjugated path along their periphery.

Original languageEnglish (US)
Pages (from-to)343-352
Number of pages10
JournalSynthetic Metals
Volume11
Issue number6
DOIs
StatePublished - Jan 1 1985

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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