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

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 M=N bond in transition metal amido complexes could increase the energy barrier for the dihydrogen activation step.