Quantum chemical and master equation studies of the methyl vinyl carbonyl oxides formed in isoprene ozonolysis

Quantum chemistry and RRKM/master equation calculations are used to characterize the effect of the vinyl group on the chemistry of the methyl vinyl carbonyl oxide. Natural bond order analysis revealed that the vinyl group weakens the C=O bond of the carbonyl oxide, also dioxole formation, which has a CBS-QB3 reaction barrier of 13.9 kcal/mol, and it is found to be favored over vinyl hydroperoxide formation, dioxirane formation, and collisional stabilization.