A comparative study on the hydrogenation of ketones catalyzed by diphosphine–diamine transition metal complexes using DFT method

Abstract

Three modes for hydride and proton transfer were observed in the hydrogen transfer step in ketone hydrogenation catalyzed by transition metal-centered diphosphine–diamine complexes. The results indicate that a weaker metal–hydride bond would lead to hydride transfer preceding proton transfer with a low energy barrier, and that a strong MN bond in transition metal amido complexes could increase the energy barrier for the dihydrogen activation step.