<strong>Quantum chemical modeling of the olefin oxidation in the triplet state</strong>

Abstract

The method uB3LYP/6-31g+(d) was used to simulate the reaction of photochemical oxidation of olefins such as etilene with nitrobenzene and HNO 2 in the triplet state. It is found that photooxidation occurs in two stages. In a first step complex formation of the nitro compound with an olefin has place and in the second step its further degradation to nitrosocompound and etilene oxide occurs. The energies of activation for each stage of the transformation were determined.