Geometric and electronic structure of polydicyanomethylene-cyclopenta-dicyclopentadiene, a conjugated polymer possessing a very small intrinsic bandgap

J. M. Toussaint*, Jean-Luc Bredas

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

18 Scopus citations

Abstract

We present a detailed theoretical analysis of the geometric and electronic structure of polydicyanomethylene-cyclopentadicyclopentadiene, a polymer made by the succession of bicyclopentadiene units in which the two rings are linked by a dicyanomethylene moiety. It is shown that the small calculated bandgap, 0.16 eV, is mainly due to a strong stabilizing interaction occurring between the LUMO of the conjugated skeleton associated to the polymer and the LUMO of the electron-withdrawing group.

Original languageEnglish (US)
Pages (from-to)637-640
Number of pages4
JournalSynthetic Metals
Volume69
Issue number1-3
DOIs
StatePublished - Mar 1 1995

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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