Theoretical study on three-membered silametallacycles toward MeOH: Mechanisms on formation of ring-opening products

The mechanism on the model reaction of Cp∗(CO)Fe{κ2(Si,P)-SiMe2PH2}, derived from Cp∗(CO)Fe{κ2(Si,P)-SiMe2PPh2}, with MeOH has been studied by using density functional theory. Our results of calculations reveal that the reaction is favored both kinetically and thermodynamically. The bonding properties of P and Si atoms in the three-membered ring determine variations of the structural parameters of the species involved in the mechanism.