title: A path sampling study of Ru-hydride-catalyzed H2 hydrogenation of ethylene.
abstract: Ab initio molecular dynamics and transition path sampling were used to examine the dynamics of the H2 hydrogenation of ethylene with the catalyst RuHCl(CO)(PR3)2. The simulations showed H2 is coordinated very weakly to the metal until ethylene insertion, where it is cleaved into a dihydride intermediate. The dihydride has a shorter lifetime than RRKM theory predicts, due to the localization of kinetic energy into Ru-H vibrational modes after the insertion step.
authors.affiliation: Centre for Catalysis Research and Innovation, Department of Chemistry, University of Ottawa, 10 Marie-Curie, Ottawa, ON, K1N 6N5 Canada.
authors.forename: Christopher N
authors.initials: CN
authors.lastname: Rowley
authors.forename: Tom K
authors.initials: TK
authors.lastname: Woo