Mechanism and energetics of 1,2-addition of dioxygen 1O2 (1Δg) to ethylene
Тип публикации: Journal Article
Дата публикации: 2015-11-26
scimago Q3
wos Q4
БС2
SJR: 0.270
CiteScore: 3.0
Impact factor: 1.5
ISSN: 00360236, 15318613
Inorganic Chemistry
Physical and Theoretical Chemistry
Materials Science (miscellaneous)
Краткое описание
The optimal geometry and energy parameters for five electronic states of the {1O2 (1Δg) + C2H4} system that characterize the elementary reactions of two-step 1,2-addition giving the dioxetane molecule were calculated using various quantum chemical methods (RHF, B3LYP, MPn, n = 2–4, QCISD, and CCSD) and basis sets (from 6-31+G(d,p) to 6-311+G(3df,2p) and pVTZ). The first step of the reaction was found to pass through the ethylene perepoxide intermediate. Considering experimental and published calculated data, the dependence of the results on the calculation procedure was exampled. The higher-level methods (QCISD, CCSD, CASSCF) and the standard methods (DFT, MPn) were found to reliably lead to virtually the same description of the energetics of this two-step reaction corresponding to experimental estimates.
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Russian Journal of Inorganic Chemistry
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Organic Reaction Mechanisms
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Dolin S. P. et al. Mechanism and energetics of 1,2-addition of dioxygen 1O2(1Δg) to ethylene // Russian Journal of Inorganic Chemistry. 2015. Vol. 60. No. 12. pp. 1495-1500.
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Dolin S. P., Breslavskaya N. N., Markov A. A., Mikhailova T., Moiseeva N. I., Gekhman A. E. Mechanism and energetics of 1,2-addition of dioxygen 1O2(1Δg) to ethylene // Russian Journal of Inorganic Chemistry. 2015. Vol. 60. No. 12. pp. 1495-1500.
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TY - JOUR
DO - 10.1134/S0036023615120104
UR - https://doi.org/10.1134/S0036023615120104
TI - Mechanism and energetics of 1,2-addition of dioxygen 1O2(1Δg) to ethylene
T2 - Russian Journal of Inorganic Chemistry
AU - Dolin, S P
AU - Breslavskaya, N N
AU - Markov, A. A.
AU - Mikhailova, T.Yu.
AU - Moiseeva, N I
AU - Gekhman, A E
PY - 2015
DA - 2015/11/26
PB - Pleiades Publishing
SP - 1495-1500
IS - 12
VL - 60
SN - 0036-0236
SN - 1531-8613
ER -
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@article{2015_Dolin,
author = {S P Dolin and N N Breslavskaya and A. A. Markov and T.Yu. Mikhailova and N I Moiseeva and A E Gekhman},
title = {Mechanism and energetics of 1,2-addition of dioxygen 1O2(1Δg) to ethylene},
journal = {Russian Journal of Inorganic Chemistry},
year = {2015},
volume = {60},
publisher = {Pleiades Publishing},
month = {nov},
url = {https://doi.org/10.1134/S0036023615120104},
number = {12},
pages = {1495--1500},
doi = {10.1134/S0036023615120104}
}
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Dolin, S. P., et al. “Mechanism and energetics of 1,2-addition of dioxygen 1O2(1Δg) to ethylene.” Russian Journal of Inorganic Chemistry, vol. 60, no. 12, Nov. 2015, pp. 1495-1500. https://doi.org/10.1134/S0036023615120104.