Article ID Journal Published Year Pages File Type
5390456 Chemical Physics Letters 2006 5 Pages PDF
Abstract
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.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Theoretical study on three-membered silametallacycles toward MeOH: Mechanisms on formation of ring-opening products
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