Cluster Quantum Chemical Study of the Grignard Reagent Formation

摘要

The main stages of the Grignard reagent formation are described in a framework of quantum chemical cluster model. We have established two kinds of the adsorption of CH_3Hal on Mg_n clusters, one of which leads to radical formation and the second is responsible for radical free dissociate adsorption. The charge re-distribution in cluster CH_3MgnHal result to the strong electrostatic interaction with ether and Grignard reagent formation without any activation barrier.