Quantum-chemical simulation of the elementary step of the oxidation reactions of styrene and its derivatives involving 1О2 (1Δg)
Publication type: Journal Article
Publication date: 2016-12-06
scimago Q3
wos Q4
SJR: 0.270
CiteScore: 3.0
Impact factor: 1.5
ISSN: 00360236, 15318613
Inorganic Chemistry
Physical and Theoretical Chemistry
Materials Science (miscellaneous)
Abstract
The results of simulation of the oxidation reaction of styrene and its methyl (two isomers) and phenyl derivatives with molecular oxygen in the excited singlet state (1Δg) have enabled the conclusion that the reaction can proceed through several mechanisms. For styrene and its phenyl derivative, three reaction channels are possible, and for the methyl derivative, there are four possible channels. For the first two substrates, the major channel is 1,2-addition to form dioxetane; for the methyl derivatives, an extra channel to give a hydroperoxide species is possible in addition to the above channel. The multichannel reaction character revealed by calculations makes it possible to qualitatively understand the reason behind the moderate selectivity (no more than 70%) of such reactions in the case of styrene and its derivatives.
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Breslavskaya N. N. et al. Quantum-chemical simulation of the elementary step of the oxidation reactions of styrene and its derivatives involving 1О2 (1Δg) // Russian Journal of Inorganic Chemistry. 2016. Vol. 61. No. 12. pp. 1554-1557.
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Breslavskaya N. N., Dolin S. P., Markov A. A., Mikhailova T., Moiseeva N. I., Gekhman A. E. Quantum-chemical simulation of the elementary step of the oxidation reactions of styrene and its derivatives involving 1О2 (1Δg) // Russian Journal of Inorganic Chemistry. 2016. Vol. 61. No. 12. pp. 1554-1557.
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TY - JOUR
DO - 10.1134/S0036023616120056
UR - https://doi.org/10.1134/S0036023616120056
TI - Quantum-chemical simulation of the elementary step of the oxidation reactions of styrene and its derivatives involving 1О2 (1Δg)
T2 - Russian Journal of Inorganic Chemistry
AU - Breslavskaya, N N
AU - Dolin, S P
AU - Markov, A. A.
AU - Mikhailova, T.Yu.
AU - Moiseeva, N I
AU - Gekhman, A E
PY - 2016
DA - 2016/12/06
PB - Pleiades Publishing
SP - 1554-1557
IS - 12
VL - 61
SN - 0036-0236
SN - 1531-8613
ER -
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@article{2016_Breslavskaya,
author = {N N Breslavskaya and S P Dolin and A. A. Markov and T.Yu. Mikhailova and N I Moiseeva and A E Gekhman},
title = {Quantum-chemical simulation of the elementary step of the oxidation reactions of styrene and its derivatives involving 1О2 (1Δg)},
journal = {Russian Journal of Inorganic Chemistry},
year = {2016},
volume = {61},
publisher = {Pleiades Publishing},
month = {dec},
url = {https://doi.org/10.1134/S0036023616120056},
number = {12},
pages = {1554--1557},
doi = {10.1134/S0036023616120056}
}
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Breslavskaya, N. N., et al. “Quantum-chemical simulation of the elementary step of the oxidation reactions of styrene and its derivatives involving 1О2 (1Δg).” Russian Journal of Inorganic Chemistry, vol. 61, no. 12, Dec. 2016, pp. 1554-1557. https://doi.org/10.1134/S0036023616120056.