DFT Calculations on the Reaction of CO_2+CH_3OH→CH_3OCOOCH_3

The reaction mechanisms of CO2 + CH3OH has been studied theoretically by using the density functional theory(DFT) at the B3LYP/ 6-311 + +G** level.The geometries forreactants,the transition states and the products were completely optimized.All the transition states were verified by the vibrational analysis and the intrinsic reaction coordinate(IRC) calculations.The statistical thermodynamics and Eyring transition state theory with Wigner...