Charge-Transfer Transitions in Triarylamine Mixed-Valence Systems: A Joint Density Functional Theory and Vibronic Coupling Study
- 10 August 2002
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of the American Chemical Society
- Vol. 124 (35) , 10519-10530
- https://doi.org/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.This publication has 63 references indexed in Scilit:
- Manifestation of the double-exchange interaction in the Mössbauer spectrum of mixed-valence systemsThe Journal of Chemical Physics, 2002
- Joint Experimental and Theoretical Characterization of the Electronic Structure of 4,4‘-Bis(N-m-tolyl-N-phenylamino)biphenyl (TPD) and Substituted DerivativesThe Journal of Physical Chemistry A, 2001
- Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization thresholdThe Journal of Chemical Physics, 1998
- Double exchange in mixed-valence polynuclear cluster: the contribution of multicentre interactionMolecular Physics, 1997
- Ab Initio Computational Studies on the Structures and Energetics of Hole Transport Molecules: TriphenylamineBulletin of the Chemical Society of Japan, 1997
- Metal—lingad and metal—metal coupling elementsJournal of Photochemistry and Photobiology A: Chemistry, 1994
- A model for the optical absorption spectrum of (.mu.-pyrazine) decaamminediruthenium(5+): What hath Creutz and Taube wrought?Journal of the American Chemical Society, 1987
- The Relation Between the Barriers for Thermal and Optical Electron Transfer Reactions in SolutionComments on Inorganic Chemistry, 1986
- Line shape of the intervalence transfer band in bridged mixed-valence dimers: the delocalized caseJournal of the American Chemical Society, 1985
- Vibronic coupling model for calculation of mixed valence absorption profilesJournal of the American Chemical Society, 1978