Theoretical Studies on the Reaction Mechanism of Vapour-Phase Carbonylation of Methoxy Group to Dimethyl Carbonate

Abstract

The reaction mechanism of vapour-phase carbonylation of methoxy group to dimethyl carbonate was investigated by using B3LYP methods with the 6-311+G(d) basis sets and reaction channels were found. Geometries of the reactants, intermediates, transition states and products were optimized and intrinsic reaction coordinate calculations were carried out. The calculated results successfully explained the conclusion of MA Xin-Bin's experimental study. From the view of bond and energy analysis, the changes of chemical bonds in the reactions were discussed, which will be helpful for the experimental research of the synthetic of dimethyl carbonate.