Events The 19th International Electronic Conference on Synthetic Organic Chemistry

Event submissions

Published

This submission belongs to the session e. Computational Chemistry of the event The 19th International Electronic Conference on Synthetic Organic Chemistry

Published date

30 Oct, 2015

Citation

Yuri Vladimirovich Minasyan, Sergei Vasil'evich Zelentsov, Sergey Dmitrievich Plehovitch, Quantum chemical modeling of the olefin oxidation in the triplet state, in Proceedings of The 19th International Electronic Conference on Synthetic Organic Chemistry, 1 November–30 November 2015, MDPI: Basel, Switzerland, doi: 10.3390/ecsoc-19-e006

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Quantum chemical modeling of the olefin oxidation in the triplet state

Yuri Vladimirovich Minasyan ¹

Sergei Vasil'evich Zelentsov ¹

Sergey Dmitrievich Plehovitch ¹

1. NI Lobachevsky State University of Nizhni Novgorod

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.

Manuscript

olefine.pdf

QSAR MODELING ON FUNGICIDAL ACTIVITY OF MANNICH BASES

SYNTHESIS OF 2-AMINOTHIAZOLIDIN-4-ONES FROM (HEPTA-O-ACETYL-b-MALTOSYL)THIOSEMICARBAZONES OF SUBSTITUTED ACETOPHENONES