EventsThe 22nd International Electronic Conference on Synthetic Organic Chemistry
Event submissions
Published
with-doi10.3390/ecsoc-22-05770
This submission belongs to the session B. Computational Chemistry of the event The 22nd International Electronic Conference on Synthetic Organic Chemistry
Published date
14 Nov, 2018
Citation
Yuri V. Minasyan, Sergei D. Plechovich, Sergei V. Zelentsov, Anastasia I. Degtyarenko, Effect of acceptor and donor substituents in the ortho, meta, and para positions in the nitrobenzene molecule on the reaction of interaction with ethylene, in Proceedings of The 22nd International Electronic Conference on Synthetic Organic Chemistry, 15 November–15 December 2018, MDPI: Basel, Switzerland, doi: 10.3390/ecsoc-22-05770
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Effect of acceptor and donor substituents in the ortho, meta, and para positions in the nitrobenzene molecule on the reaction of interaction with ethylene

Yuri V. Minasyan 1
Sergei D. Plechovich 1
Sergei V. Zelentsov 1
Anastasia I. Degtyarenko 1
1. Nizhnii Novgorod State University Russia, 603950, Nizhnii Novgorod, Gagarin Ave., 23. NNGU. Chemical Department
Abstract

The uB3LYP/6-311g++(d,p) method in the gas phase was used to simulate the reaction of ethylene with ortho, meta, para: methylnitrobenzene, chloronitrobenzene, (CCl3)PhNO2, (CF3)PhNO2 in the T1 state, as well as determined the influence of the position of donor and acceptor substituents in the benzene ring on the activation energy of the reaction under study. It is established that during the reaction ethylene oxide and nitroso compound are formed.

Keywords
uB3LYP
reaction mechanism
the triplet state
transitional state
nitroso oxide imaginary frequency.
Manuscript
Испания_2019ENG.pdf
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