Density Functional Theory Studies on the Mechanism of the Reduction of CO2 to CO Catalyzed by Copper(l) Boryl Complexes.

The detailed reaction mechanism for the reduction of CO to CO catalyzed by (NHC)Cu(boryl) complexes (NHC = N-heterocyclic carbene) was studied with the aid of DFT by calculating the relevant intermediates and transition state structures. Our DFT calculations show that the reaction occurs through CO...

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Publicado en:	Journal of the American Chemical Society Vol. 128; no. 49; pp. 15637 - 15644
Autores principales:	Haitao Zhao, Zhenyang Lin, Marder, Todd B.
Formato:	Artículo
Publicado:	American Chemical Society 12/13/2006
Materias:	Density functionals Reaction mechanisms (Chemistry) Copper compounds Functional analysis Conditions & laws of chemical reaction Physical & theoretical chemistry
Acceso en línea:	Ver este registro en EBSCOhost