Charge-transfer transitions in triarylamine mixed-valence systems: a joint density functional theory and vibronic coupling study.
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.
Department of Chemistry, The University of Arizona, Tucson, Arizona 85721-0041, USA.
V
V
Coropceanu
M
M
Malagoli
J M
JM
André
J L
JL
Brédas
D000588:Amines / Q000737:chemistry*; D004579:Electron Transport; D008956:Models, Chemical; D008958:Models, Molecular; D013057:Spectrum Analysis
D000588:Amines