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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Bibliographic Details

Published in:	Journal of the American Chemical Society Vol. 128; no. 49; pp. 15637 - 15644
Main Authors:	Haitao Zhao, Zhenyang Lin, Marder, Todd B.
Format:	Article
Published:	American Chemical Society 12/13/2006
Subjects:	Density functionals Reaction mechanisms (Chemistry) Copper compounds Functional analysis Conditions & laws of chemical reaction Physical & theoretical chemistry
Online Access:	View this record in EBSCOhost