Density functional theory and Hartree-Fock studies of the geometric and electronic structure of neutral and doped ethylenedioxythiophene (EDOT) oligomers

A. Dkhissi*, D. Beljonne, R. Lazzaroni, F. Louwet, L. Groenendaal, J. L. Brédas

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

63 Scopus citations

Abstract

The geometric and electronic structure of 3,4-ethylenedioxythiophene oligomers, ranging in size up to the decamer, have been calculated with density functional theory according to Becke's three-parameter exchange functional and the gradient-corrected functional of Lee, Yang, and Paar (DFT/B3LYP/6-31G) and ab initio Hartree-Fock (HF/6-31G) methods. A comparison between the energetics of the aromatic and quinoid forms in the neutral state shows as expected that the former is more stable. For both the singly and doubly positively charged compounds, HF is found to localize the excess charge around the center of the molecule, whereas DFT leads to delocalization of the charge all along the conjugated path. The optical properties calculated at the semiempirical level intermediate neglect of differential overlap/single configuration, (INDO/SCI) on the basis of the geometries provided by DFT and HF are also analyzed.

Original languageEnglish (US)
Pages (from-to)517-523
Number of pages7
JournalInternational Journal of Quantum Chemistry
Volume91
Issue number3 SPEC
DOIs
StatePublished - Jan 20 2003
Externally publishedYes

Keywords

  • DFT
  • Doped oligomers
  • EDOT
  • Electronic structure
  • Geometric structure
  • Hartree-Fock
  • Neutral oligomers

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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