Quantum-chemical study of the Grignard reaction mechanism within the cluster model of reaction center

► The Grignard reagent (EtMgBr) formation was studied using DFT method. ► The magnesium oxidation rate correlates with oxidizer's adsorption energy on Mg. ► The solvation of the products in a solution is absolutely necessary for the reaction. ► Adsorption of the solvent molecules results in the activation of the surface Mg atoms.