Mechanism of the Aerobic Oxidation of Alcohols by Palladium Complexes of N-Heterocyclic Carbenes.

Quantum mechanics (B3LYP density functional theory) combined with solvation (Poisson-Boltzmann polarizable continuum solvent model) was used to investigate six mechanisms for the aerobic oxidation of alcohols catalyzed by (NHC)Pd(carboxylate)(HO) complexes (NHC = 1,3-bis(2,6-diisopropylphenyl)imidaz...

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Publicado en:	Journal of the American Chemical Society Vol. 128; no. 30; pp. 9651 - 9661
Autores principales:	Nielsen, Robert J., Goddard III, William A.
Formato:	Artículo
Publicado:	American Chemical Society 8/2/2006
Materias:	Quantum theory Density functionals Solvation Oxidation Alcohols (Chemical class) Alkoxides Isotope shift Acetic acid Palladium Mathematical complexes
Acceso en línea:	Ver este registro en EBSCOhost