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; Anastasia I. Degtyarenko; Karina D. Кosmacheva; Sergei D. Plekhovich; Sergei V. Zelentsov

doi:10.3390/ecsoc-22-05770

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NNGU. Chemical Department, Nizhnii Novgorod State University, Nizhnii Novgorod 603950, Russia

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Presented at the 22nd International Electronic Conference on Synthetic Organic Chemistry, 15 November–15 December 2018; Available Online: https://sciforum.net/conference/ecsoc-22.

Proceedings2019, 9(1), 50;https://doi.org/10.3390/ecsoc-22-05770

This article belongs to the Proceedings 22nd International Electronic Conference on Synthetic Organic Chemistry

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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 determining 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, nitrobenzene

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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 †

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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^†