Reaction mechanisms of Cp-containing silene complexes toward H2: A DFT study

The 18e Cp-containing silene tungsten complex, Cp2W(η2-Me2Si CH2), can break H–H bond to afford the product, Cp2WH(SiMe3). The mechanisms on reaction of Cp2W(η2-Me2Si CH2) with H2 are investigated in this paper by using density functional theory (DFT). On the basis of the features of the reaction and experimental proposal for the reaction mechanisms, three possible pathways are proposed, which are related to the migration of silicon group, Cp ring slippage, and σ-bond metathesis, respectively. Our results of calculations indicate that the pathway involving migration of silicon group is the most favored, supporting the experimental observations. The other two paths are quite unfavorable kinetically.