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

doi:10.3390/ecsoc-22-05770

Yuri V. Minasyan, Karina D. Кosmacheva + Show 3 more

Open Access

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

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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.

Highlights

Ethylene oxide is one of the target oxidation products of the olefin
The mechanism of the reaction of the interaction of aromatic nitro compounds with ethylene is similar to the mechanism discussed in [5]
At the first stage (Figure 1), UV light is exposed to the aromatic nitro compound with its transition to the excited S1 state, it undergoes ISC

Summary

Introduction

Ethylene oxide is one of the target oxidation products of the olefin. It is widely used as a fumigant and as an intermediate in the synthesis of solvents, lubricants, hydraulic liquids and emulsifiers. The researches in the field of the olefin oxidations to oxygenated compounds are relevant. Important is the development of new methods of low-temperature oxidation. An interesting group of the photochemical oxidants of olefins are the aromatic nitro compounds. Buchi [1] reported that under the irradiation of a mixture of nitrobenzene and

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Results

Conclusion