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

J Am Chem Soc. 2002 Sep 4;124(35):10519-30. doi: 10.1021/ja026437j.

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.

Publication types

  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Amines / chemistry*
  • Electron Transport
  • Models, Chemical*
  • Models, Molecular
  • Spectrum Analysis

Substances

  • Amines