title: A DFT study of the role of water in the rhodium-catalyzed hydrogenation of acetone.
abstract: The positive effect of the addition of water to acetone hydrogenation by [RhH2(PR3)2S2]+catalysts has been studied by DFT calculations. The studied energetic profiles reveal that the more favourable mechanistic path involves a hydride migration to the ketone followed by a reductive elimination that is assisted by two water molecules.
authors.affiliation: Departamento de Química Física - Instituto de Biocomputación y Física de Sistemas complejos (BIFI) - Universidad de Zaragoza, Facultad de Ciencias 50009, Zaragoza, Spain. vipolo@unizar.es.
authors.forename: Victor
authors.initials: V
authors.lastname: Polo
authors.affiliation: Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA. rrs@mit.edu.
authors.forename: Richard R
authors.initials: RR
authors.lastname: Schrock
authors.affiliation: Universidad de Zaragoza - CSIC, Departamento de Química Inorgánica - Instituto de Síntesis Química y Catálisis Homogénea (ISQCH), Facultad de Ciencias 50009, Zaragoza, Spain. oro@unizar.es.
authors.forename: Luis A
authors.initials: LA
authors.lastname: Oro