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A Reliable Quantum-Chemical Protocol for the Characterization of Organic Mixed-Valence Compounds.

Structures, dipole moments, electron-transfer barriers, and spin density distributions of a series of mixed-valent bistriarylamin radical cations have been studied systematically by hybrid density functional methods with variable exact-exchange admixture combined with a continuum solvent model. The...

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Published in:Journal of the American Chemical Society Vol. 131; no. 44; pp. 16292 - 16303
Main Authors: Renz, Manuel, Theilacker, Koija, Lambert, Christoph, Kaupp, Martin
Format: Article
Published: American Chemical Society 11/11/2009
Subjects:
Organic compounds
Dipole moments
Charge exchange
Solvents
Acetonitrile
Cations
Hartree-Fock approximation
Density functionals
Online Access:View this record in EBSCOhost