Quantum-chemical simulation of unit process for the oxidation reactions of ethylene and its derivatives invoving 1O2 (1Δg)
Publication type: Journal Article
Publication date: 2016-10-10
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 oxidation reactions of ethylene derivatives with different substituents (F atoms, CH3O and CH3 groups) and butadiene molecule with participation of 1O2 (1Δg) have shown the possibility to realize different routes for the majority of the considered reactions. The largest product variety is obtained for butadiene and CH3 derivatives of ethylene. For butadiene, along with 1,2-cycloaddition reactions resulting in four-membered dioxetane (which is realized in all cases), the possibility to form six-membered cyclic epidioxides (1,4-addition) and diepoxide products with two three-membered rings (epoxidation) has been found. The formation of hydroperoxide forms along with 1,2-addition reactions is also possible for all CH3 derivatives of ethylene. Formation conditions and relative stability of the noted products have been analyzed for each case and certain features of the revealed reaction pathways with the transfer of two oxygen atoms have been discussed.
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Breslavskaya N. N. et al. Quantum-chemical simulation of unit process for the oxidation reactions of ethylene and its derivatives invoving 1O2 (1Δg) // Russian Journal of Inorganic Chemistry. 2016. Vol. 61. No. 10. pp. 1257-1261.
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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 unit process for the oxidation reactions of ethylene and its derivatives invoving 1O2 (1Δg) // Russian Journal of Inorganic Chemistry. 2016. Vol. 61. No. 10. pp. 1257-1261.
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TY - JOUR
DO - 10.1134/S0036023616100041
UR - https://doi.org/10.1134/S0036023616100041
TI - Quantum-chemical simulation of unit process for the oxidation reactions of ethylene and its derivatives invoving 1O2 (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 - 2016/10/10
PB - Pleiades Publishing
SP - 1257-1261
IS - 10
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 unit process for the oxidation reactions of ethylene and its derivatives invoving 1O2 (1Δg)},
journal = {Russian Journal of Inorganic Chemistry},
year = {2016},
volume = {61},
publisher = {Pleiades Publishing},
month = {oct},
url = {https://doi.org/10.1134/S0036023616100041},
number = {10},
pages = {1257--1261},
doi = {10.1134/S0036023616100041}
}
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Breslavskaya, N. N., et al. “Quantum-chemical simulation of unit process for the oxidation reactions of ethylene and its derivatives invoving 1O2 (1Δg).” Russian Journal of Inorganic Chemistry, vol. 61, no. 10, Oct. 2016, pp. 1257-1261. https://doi.org/10.1134/S0036023616100041.