Computational Mechanistic Study of the Gas Phase Oxidation of Methanol with Ozone

Abstract

The reaction of methanol and ozone on the singlet potential energy surface has been carried out using the RMP2 theoretical approach in connection with the 6–311++G(d, p) basis set. To obtain a more reliable energy, single point calculations were performed for all species at the CCSD(T) level. One pre-reactive complex C1 is formed between the reactants. From a variety of the complexes, five types of product are obtained, of which four types have enough thermodynamic stability at the RMP2 level. In the thermodynamic approach, the most favoured route begins with the formation of a pre-reactive complex C1 and gives H₂CO+H₂O+³O₂ as the final adducts. This process is exothermic by – 73.243 kcal mol^–1 in standard enthalpy and exergonic by – 83.382 kcal mol^–1.