Mechanistic and kinetic investigations on the ozonolysis of isopropenyl acetate and propenyl acetate in atmosphere

The ozonolysis of isopropenyl acetate (IPA) and propenyl acetate (PA) are investigated by quantum chemical method. The detailed reaction mechanisms are provided, including the formation and decomposition of the primary ozonide (POZ), the formation of the secondary ozonide (SOZ) and further reactions of Criegee intermediates. By means of the CBS-QB3 composite method, the potential energy surfaces (PESs) are obtained and the major products are identified, respectively. Based on the PESs calculations, master equation (ME) calculations are used to examine the rate constants. Finally, the lifetimes of IPA and PA in troposphere are estimated.