Electronic structure of π-conjugated arylene ethynylene polymers

D. A. dos Santos*, Jean-Luc Bredas

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

5 Scopus citations

Abstract

We investigate theoretically the geometric and electronic structure of π-conjugated poly(arylene ethynylene) polymers: (C≡C-Ar-C≡CAr′-)n, where Ar and Ar′ correspond to a pyridinylene or a phenylene and a thienylene moiety, respectively. It was recently observed that these polymers present a large third-harmonic-generation response as well as strong photoluminescence; the latter feature indicates that they are potentially good candidates as active materials in electroluminescent devices. Geometry optimizations are carried out at the AM1 level, whereas the electronic properties are derived from valence-effective Hamiltonian calculations. We also simulate the whole UV-Vis optical absorption spectra of the oligomers on the basis of an INDO configuration interaction approach.

Original languageEnglish (US)
Pages (from-to)315-318
Number of pages4
JournalSynthetic Metals
Volume67
Issue number1-3
DOIs
StatePublished - Jan 1 1994

Keywords

  • Arylene ethynylene
  • Conjugated polymers
  • Electronic structure

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Materials Chemistry
  • Polymers and Plastics

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