DFT Investigation of H Activation by [M(NHPnPr)('S3')] (M = Ni, Pd). Insight into Key Factors Relevant to the Design of Hydrogenase Functional Models.

Density functional theory has been used to investigate the reaction between H and [Ni(NHPnPr)-(`S3')] or [Pd(NHPnPr)('S3')], where `S3' = bis(2-sulfanylphenyl)sulfide(2-), which are among the few synthetic complexes featuring a metal coordination environment similar to that observed in the [NiFe] hy...

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Bibliographic Details

Published in:	Journal of the American Chemical Society Vol. 127; no. 38; pp. 13180 - 13190
Main Authors:	Zampella, Giuseppe, Bruschi, Maurizio, Fantucci, Piercarlo, De Gioia, Luca
Format:	Article
Published:	American Chemical Society 9/28/2005
Subjects:	Density functionals Functional analysis Chemical reactions Hydrogenase Metathesis reactions Catalysts
Online Access:	View this record in EBSCOhost