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.
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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
Published: 14 November 2018 by MDPI in The 22nd International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry
Keywords: uB3LYP, reaction mechanism, the triplet state, transitional state, nitroso oxide imaginary frequency.