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DFT modeling of the carbon dioxide and alkene oxide reaction catalyzed by a CrIII complex

Leila Yur'evna Ustynyuk 1
Leila Yur'evna Ustynyuk
, 
Alexander Fedorovich Shestakov 2
Alexander Fedorovich Shestakov
1 Department of Chemistry, M.V. Lomonosov Moscow State University, Moscow, Russian Federation
2 Federal Research Center of Problems of Chemical Physics and Medicinal Chemistry, Russian Academy of Sciences, Chernogolovka, Moscow Region, Russian Federation
10.1016/j.mencom.2023.09.006
Published 2023-09-01
Communication , Volume 33, Issue 5, 611-613
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Ustynyuk L. Y., Shestakov A. F. DFT modeling of the carbon dioxide and alkene oxide reaction catalyzed by a CrIII complex // Mendeleev Communications. 2023. Vol. 33. No. 5. pp. 611-613.
GOST all authors (up to 50) Copy
Ustynyuk L. Y., Shestakov A. F. DFT modeling of the carbon dioxide and alkene oxide reaction catalyzed by a CrIII complex // Mendeleev Communications. 2023. Vol. 33. No. 5. pp. 611-613.
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TY - JOUR
DO - 10.1016/j.mencom.2023.09.006
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2023.09.006
TI - DFT modeling of the carbon dioxide and alkene oxide reaction catalyzed by a CrIII complex
T2 - Mendeleev Communications
AU - Ustynyuk, Leila Yur'evna
AU - Shestakov, Alexander Fedorovich
PY - 2023
DA - 2023/09/01
PB - Mendeleev Communications
SP - 611-613
IS - 5
VL - 33
ER -
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@article{2023_Ustynyuk,
author = {Leila Yur'evna Ustynyuk and Alexander Fedorovich Shestakov},
title = {DFT modeling of the carbon dioxide and alkene oxide reaction catalyzed by a CrIII complex},
journal = {Mendeleev Communications},
year = {2023},
volume = {33},
publisher = {Mendeleev Communications},
month = {Sep},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2023.09.006},
number = {5},
pages = {611--613},
doi = {10.1016/j.mencom.2023.09.006}
}
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Ustynyuk, Leila Yur'evna, and Alexander Fedorovich Shestakov. “DFT modeling of the carbon dioxide and alkene oxide reaction catalyzed by a CrIII complex.” Mendeleev Communications, vol. 33, no. 5, Sep. 2023, pp. 611-613. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2023.09.006.

Keywords

carbon dioxide
CrIII complexes
DFT
epoxides
modeling.

Abstract

The mechanism of the carbon dioxide and alkene oxide reaction catalyzed by the pentagonal-bipyramidal CrIII complex, dichloro[2,6-diacetylpyridine bis(benzoylhydrazone)(1−)] chromium, includes the steps of sequential binding of the epoxide molecule, chloride ion and CO2 with the catalytic particle and subsequent cyclization, accompanied by dissociation of Cl−. The solvent effect is important for the formation of the cyclic carbonate product.

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