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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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Published in:Journal of the American Chemical Society Vol. 128; no. 30; pp. 9651 - 9661
Main Authors: Nielsen, Robert J., Goddard III, William A.
Format: Article
Published: American Chemical Society 8/2/2006
Subjects:
Quantum theory
Density functionals
Solvation
Oxidation
Alcohols (Chemical class)
Alkoxides
Isotope shift
Acetic acid
Palladium
Mathematical complexes
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