Theoretical investigation of the nature of the ground state in the low-bandgap conjugated polymer, poly(3,4-ethylenedioxythiophene)

A. Dkhissi, F. Louwet, L. Groenendaal, D. Beljonne, R. Lazzaroni, Jean-Luc Bredas*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

63 Scopus citations

Abstract

Quantum-chemical calculations are performed to study the geometric and electronic structures of poly(3,4-ethy-lenedioxythiophene) - PEDOT. The relative stability of the two possible structures for PEDOT (aromatic-like and quinoid-like) has been evaluated on oligomers of increasing size. The results obtained on PEDOT are compared to those collected on polythiophene and polyisothianaphthene, i.e., two parent conjugated polymers that are known to posses an aromatic and quinoid ground state, respectively. The vibrational spectra of both forms of PEDOT have also been calculated and compared with recent experimental data. The calculations indicate that the ground state of neutral PEDOT is aromatic-like.

Original languageEnglish (US)
Pages (from-to)466-472
Number of pages7
JournalChemical Physics Letters
Volume359
Issue number5-6
DOIs
StatePublished - Jun 27 2002

ASJC Scopus subject areas

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

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