丁烯酸甲酯热解反应动力学研究

In this work, we explored the influence of the carbon-carbon double bond on the thermal decomposition of short-chain methyl esters, namely methyl 3-butenoate and methyl 2-butenoate, which are isomers with C-C double bond at different locations. The bond dissociation energies and the potential energy surfaces of the decomposition reactions through directly C-C or C-O bond fission and hydrogen transfer bond fission were computed using the G3B3 method. Their rate constants were calculated on the basis of variational transition state theory. Results show that the position of the C=C bond influences significantly the decomposition rates, and the cis conformer of methyl 2-butenoate has the fastest decomposition rate than the trans conformer of methyl 2-butenoate and methyl 3-butenoate.