Computational study of the reaction of dimethyl carbonate with methyl amine

Abstract

A detailed study on mechanism of the reaction between dimethyl carbonate and methyl amine have been investigated theoretically. Thermodynamics parameters have been described at wB97XD/6-311++G(df,p), M06/6-311++G(df,p) and PBE1PBE/6-311++G(df,p) levels. The calculations show that the presence of hydrogen-bonded methyl amine dimer or hydrogen-bonded complexes of methyl amine with methanol can noticeably reduce the energy barrier. These complexes possess higher electron-donor properties than free alcohol molecules thus increasing the activity of complexes in the reaction with dimethyl carbonate. All conversions occur through cyclic late transition states.