Intervalence transition in triarylamine mixed-valence systems: A time-dependent density functional theory study

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

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

41 Scopus citations

Abstract

Time-dependent density functional theory (TD-DFT) calculations were performed on the mixed-valence N,N,N′,N′-tetrakis(4-methoxyphenyl)-1,4-benzene-diamine cation. As a result, the nature of the lowest optical transitions was clarified. Results support the assignment of the peak at 9530 cm-1 as the CT transition.

Original languageEnglish (US)
Pages (from-to)10409-10416
Number of pages8
JournalJournal of Chemical Physics
Volume115
Issue number22
DOIs
StatePublished - Dec 8 2001

ASJC Scopus subject areas

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

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