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The lifetime of polychlorophenyl radicals in methanol: A SCC-DFTB molecular dynamics study

Tatyana I Gorbunova 1
Tatyana I Gorbunova
, 
Natal'ya Sergeevna Kozhevnikova 2
Natal'ya Sergeevna Kozhevnikova
, 
Andrei Nikolaevich Enyashin 2
Andrei Nikolaevich Enyashin
1 I.Ya. Postovsky Institute of Organic Synthesis, Ural Branch of the Russian Academy of Sciences, Ekaterinburg, Russian Federation
2 Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, Ekaterinburg, Russian Federation
10.1016/j.mencom.2023.09.023
Published 2023-09-01
Communication , Volume 33, Issue 5, 661-665
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Gorbunova T. I., Kozhevnikova N. S., Enyashin A. N. The lifetime of polychlorophenyl radicals in methanol: A SCC-DFTB molecular dynamics study // Mendeleev Communications. 2023. Vol. 33. No. 5. pp. 661-665.
GOST all authors (up to 50) Copy
Gorbunova T. I., Kozhevnikova N. S., Enyashin A. N. The lifetime of polychlorophenyl radicals in methanol: A SCC-DFTB molecular dynamics study // Mendeleev Communications. 2023. Vol. 33. No. 5. pp. 661-665.
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TY - JOUR
DO - 10.1016/j.mencom.2023.09.023
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2023.09.023
TI - The lifetime of polychlorophenyl radicals in methanol: A SCC-DFTB molecular dynamics study
T2 - Mendeleev Communications
AU - Gorbunova, Tatyana I
AU - Kozhevnikova, Natal'ya Sergeevna
AU - Enyashin, Andrei Nikolaevich
PY - 2023
DA - 2023/09/01
PB - Mendeleev Communications
SP - 661-665
IS - 5
VL - 33
ER -
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@article{2023_Gorbunova,
author = {Tatyana I Gorbunova and Natal'ya Sergeevna Kozhevnikova and Andrei Nikolaevich Enyashin},
title = {The lifetime of polychlorophenyl radicals in methanol: A SCC-DFTB molecular dynamics study},
journal = {Mendeleev Communications},
year = {2023},
volume = {33},
publisher = {Mendeleev Communications},
month = {Sep},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2023.09.023},
number = {5},
pages = {661--665},
doi = {10.1016/j.mencom.2023.09.023}
}
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MLA Copy
Gorbunova, Tatyana I., et al. “The lifetime of polychlorophenyl radicals in methanol: A SCC-DFTB molecular dynamics study.” Mendeleev Communications, vol. 33, no. 5, Sep. 2023, pp. 661-665. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2023.09.023.

Keywords

bond energy
lifetime.
polychlorobenzenes
quantum chemical modeling
radicals

Abstract

The state of molecules of mono-, di-, and trichlorobenzenes in the gas phase and methanol solution is explored using quantum chemical molecular dynamics simulations. It is proved that saturation of chloroaryl radicals in methanol is realized using a hydrogen atom from the methyl group of solvents rather than from the hydroxyl group in most cases. No evident correlation was established between the lifetimes and other properties of radicals or their parent molecules, pointing to the importance of a solvate shell as a factor controlling the migration and diffusion of H atoms during the saturation of chloroaryl radicals.

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