Computational study of the thermal decomposition of some oxypropenes

This work aims at describing the computational study of thermal decomposition reaction of three oxypropenes: 2-(1-methylethoxy)propene, 2-ethoxypropene, and 2-butoxypropene. It was carried out in order to delve into the reaction mechanism proposed in experimental studies. Computational optimization calculations and frequencies of the structures were performed with the M06-2X/6-311+G(d,p) method at different temperatures ranging from 600 to 640 K. The rate constants were calculated with the classical transition state theory, and the values obtained are of the same order as the reported experimental values. The results derived from the population partitioning technique indicate that transition states are symmetrical and the mechanism is concerted and highly synchronous.