Computational study on the reaction mechanism of atmospheric oxidation of ethanol with ozone

Abstract

The reaction of C2H5OH and O3 on the singlet potential energy surface is carried out using the MP2 and CCSD(T)//MP2 theoretical approaches in connection with the 6-311++G(d,p) basis set. Three pre-reactive complexes C1, C2, and C3 are formed between ethanol and ozone at atmospheric pressure and 298.15 K temperature. With variety of the complexes, seven types of product are obtained which four types of them have enough thermodynamic stability. In thermodynamic approach, the most favor product begins with the formation of pre-reactive C2 complex and produces the CH3CH(OH)2 + O2 as final adduct in a process that is computed to be exothermic by −53.759 kcal/mol and spontaneous reaction by −51.833 kcal/mol in Gibbs free energy. In kinetic viewpoint, the formation of CH3COH + cis-H2O3 as a final adducts is the most favor path.