A theoretical study of the pyrolysis of isopropyl acetate

The thermal elimination reaction of isopropyl acetate was examined in order to address the mechanistic details of this reaction. The calculations were carried out at ab initio (MP2) and DFT (B3LYP) levels. The results show that the Cα–O bond is more lengthened than the Cβ–H bond in the transition structure and that the degree of the lengthening correlates with both calculated and experimental rate trends. The rate coefficients for these reactions are calculated following the transition state theory and the values found are in good agreement with the experimental results.