Reactions of n-butyl acrylate and ethyl methacrylate with ozone in the gas phase

Detailed mechanisms and reaction products for ozonolysis of n-butyl acrylate and ethyl methacrylate in the atmosphere are studied using quantum chemistry calculations. The profile of the potential energy surfaces (PESs) are constructed at the CCSD(T)/6-31G(d) + CF//B3LYP/6-31 + G(d, p) level, and based on that, temperature-dependent rate constants are determined using RRKM theory. The computed total rate constants (in cm3 molecule−1 s−1) can be expressed in Arrhenius expressions as: k(NBA+O3) = 1.42 × 10−13 exp (−3217.68/T) and k(EMA+O3) = 4.94 × 10−14 exp (−2578.07/T). The branching ratios and yields of primary products have been presented and discussed in this paper.