Abstract
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 cm3molecule−1s−1) can be expressed in Arrhenius expressions as: k(NBA+O3)=1.42×10−13exp (−3217.68/T) and k(EMA+O3)=4.94×10−14exp (−2578.07/T). The branching ratios and yields of primary products have been presented and discussed in this paper.
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