A path sampling study of Ru-hydride-catalyzed H2 hydrogenation of ethylene
Christopher N Rowley1, Tom K Woo
1Centre for Catalysis Research and Innovation, Department of Chemistry, University of Ottawa, 10 Marie-Curie, Ottawa, ON, K1N 6N5 Canada.
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.
More Related Videos
Related Concept Videos
Reduction of Alkenes: Catalytic Hydrogenation
Metals like palladium, platinum, and nickel are commonly used in their solid forms — fine powder on an inert surface. As these catalysts remain insoluble in the reaction mixture, they are referred to as heterogeneous catalysts.
The hydrogenation process takes place on the surface of...
Reduction of Alkenes: Asymmetric Catalytic Hydrogenation
The metal catalyst used can be either heterogeneous or homogeneous. When hydrogenation of an alkene generates a chiral center, a pair of enantiomeric products is expected to form. However, an enantiomeric excess of one of the products can be facilitated using an enantioselective reaction or an...
Catalysis
Catalysis
Reduction of Benzene to Cyclohexane: Catalytic Hydrogenation
Reduction of Alkynes to cis-Alkenes: Catalytic Hydrogenation
Like alkenes, alkynes can be reduced to alkanes in the presence of transition metal catalysts such as Pt, Pd, or Ni. The reaction involves two sequential syn additions of hydrogen via a cis-alkene intermediate.


