Mechanistic investigation on hydrogenation and hydrosilylation of ethylene catalyzed by rhenium nitrosyl complex

Abstract

The mechanistic study for hydrogenation and hydrosilylation of ethylene catalyzed by a rhenium nitrosyl complex is carried out with the aid of density functional theory computations. The hydrogenation of ethylene is found to be available kinetically in which the oxidative addition of H 2 plays a role in decreasing the reaction barrier. For the case of hydrosilylation of ethylene, it is found the oxidative addition of HSiMe 3 cannot occur due to steric reasons, instead, a σ-bond metathesis process for reductive elimination of C 2H 5SiMe 3 is proposed. The major reason for the inaccessibility for the hydrosilylation is resulted from the fact that the oxidative addition of HSiMe 3 cannot give a more stable intermediate.