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Quantum chemical modeling of the olefin oxidation in the triplet state
Published:
30 October 2015
by MDPI
in The 19th International Electronic Conference on Synthetic Organic Chemistry
session Computational Chemistry
Abstract:
The method uB3LYP/6-31g+(d) was used to simulate the reaction of photochemical oxidation of olefins such as ethylene with nitrobenzene and HNO2 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 ethylene oxide occurs. The energies of activation for each stage of the transformation were determined.
Keywords: uB3LYP, reaction mechanism, the triplet state, transitional state, nitroso oxide imaginary frequency.
