Chemical Physics Letters, Vol.422, No.1-3, 6-10, 2006
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{kappa(2)(Si,P)-SiMe2PH2}, derived from Cp-*(CO)Fe{kappa(2)(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. (c) 2006 Elsevier B.V. All rights reserved.