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...

Descripción completa

Detalles Bibliográficos

Publicado en:	Journal of the American Chemical Society Vol. 127; no. 38; pp. 13180 - 13190
Autores principales:	Zampella, Giuseppe, Bruschi, Maurizio, Fantucci, Piercarlo, De Gioia, Luca
Formato:	Artículo
Publicado:	American Chemical Society 9/28/2005
Materias:	Density functionals Functional analysis Chemical reactions Hydrogenase Metathesis reactions Catalysts
Acceso en línea:	Ver este registro en EBSCOhost