title: 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 M[double bond, length as m-dash]N bond in transition metal amido complexes could increase the energy barrier for the dihydrogen activation step.
authors.affiliation: Institute of Materia Medica, School of Science, Beijing University of Chemical Technology, Beijing, 100029, People's Republic of China.
authors.forename: Yue
authors.initials: Y
authors.lastname: Chen
authors.forename: Yanhui
authors.initials: Y
authors.lastname: Tang
authors.forename: Ming
authors.initials: M
authors.lastname: Lei
mesh_terms: D000438:Alcohols / Q000138:chemical synthesis* / Q000737:chemistry; D002384:Catalysis; D003198:Computer Simulation; D003959:Diamines / Q000737:chemistry*; D006859:Hydrogen / Q000737:chemistry; D006865:Hydrogenation; D007659:Ketones / Q000737:chemistry*; D008956:Models, Chemical; D015394:Molecular Structure; D009942:Organometallic Compounds / Q000737:chemistry*; D010720:Phosphines / Q000737:chemistry*; D028561:Transition Elements / Q000737:chemistry*
chemical_list: D000438:Alcohols; D003959:Diamines; D007659:Ketones; D009942:Organometallic Compounds; D010720:Phosphines; D028561:Transition Elements; D006859:Hydrogen