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Detailed theoretical investigation has been carried out on the mechanism, kinetics, and thermochemistry of the gas-phase reactions of CH3CH2CH2C(O)OCH2CH3 with OH radicals using a modern DFT functional. Reaction profiles are modeled with the formation of pre- and post-reactive complexes. Energetic calculations are made at M06-2X/6–31+G(d,p) level of theory. Intrinsic reaction coordinate calculation...
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