Mechanism for the Reaction of a Tungsten-Germylyne Complex with α, β-Unsaturated Ketones: A DFT Study

Abstract

In this report we present results of theoretical analysis for the reaction mechanism involving a tungsten-germylyne complex with α, β-unsaturated ketones. Three different substituents, namely H, Me and CF3 in α-position of the unsaturated ketones have been selected to account for a variety of experimental observations. The computed results for different unsaturated ketones are in good agreement with experimental evidence and suggest that the formation of the final product can be achieved through steric as well as electronic effects. Results of theoretical analysis for the reaction mechanism involving a tungsten-germylyne complex with α, β-unsaturated ketones has been reported. The effect of substituents at the α position (H, Me and CF3) of the unsaturated ketones has been demonstrated.