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

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 H2 plays a role in decreasing the reaction barrier. For the case of hydrosilylation of ethylene, it is found the oxidative addition of HSiMe3 cannot occur due to steric reasons, instead, a σ-bond metathesis process for reductive elimination of C2H5SiMe3 is proposed. The major reason for the inaccessibility for the hydrosilylation is resulted from the fact that the oxidative addition of HSiMe3 cannot give a more stable intermediate.

Graphical abstractThe mechanistic investigation on hydrogenation and hydrosilylation of ethylene catalyzed by a rhenium nitrosyl complex has been carried out with the aid of the density functional theory calculations.Figure optionsDownload full-size imageDownload as PowerPoint slide