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 Minasyan; Sergei Plechovich; Sergei Zelentsov; Anastasia Degtyarenko

doi:10.3390/ecsoc-22-05770

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Comparison of complex formation mechanisms in hydrogen abstraction reaction between the nitro compound and ammonia

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

^*,

Sergei D. Plechovich

Sergei V. Zelentsov

Anastasia I. Degtyarenko

¹ Nizhnii Novgorod State University Russia, 603950, Nizhnii Novgorod, Gagarin Ave., 23. NNGU. Chemical Department

Published: 14 November 2018 by MDPI in The 22nd International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry

https://doi.org/10.3390/ecsoc-22-05770

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.

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Yuri Minasyan

Sergei Plechovich

Sergei Zelentsov

Anastasia Degtyarenko