Charge-transfer transitions in triarylamine mixed-valence systems: A joint density functional theory and vibronic coupling study

V. Coropceanu, M. Malagoli, J. M. André, Jean-Luc Bredas*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

100 Scopus citations

Abstract

A theoretical model is developed to describe the intramolecular transfer in organic mixed-valence systems. It is applied to rationalize the intervalence charge-transfer transitions in triarylamine mixed-valence compounds. The electronic coupling parameter is evaluated at the density functional theory (DFT) and time-dependent density functional theory (TD-DFT) levels. The shapes of the charge-transfer absorption bands are analyzed in the framework of a dynamic vibronic model. The influence on the optical properties of diagonal and nondiagonal vibronic couplings is discussed. Our results are compared to recent experimental data.

Original languageEnglish (US)
Pages (from-to)10519-10530
Number of pages12
JournalJournal of the American Chemical Society
Volume124
Issue number35
DOIs
StatePublished - Sep 4 2002

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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