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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Publicado en:	Journal of the American Chemical Society Vol. 131; no. 44; pp. 16292 - 16303
Autores principales:	Renz, Manuel, Theilacker, Koija, Lambert, Christoph, Kaupp, Martin
Formato:	Artículo
Publicado:	American Chemical Society 11/11/2009
Materias:	Organic compounds Dipole moments Charge exchange Solvents Acetonitrile Cations Hartree-Fock approximation Density functionals
Acceso en línea:	Ver este registro en EBSCOhost