Chemosphere, volume 291, pages 132967
Spectroscopy and radiation-induced chemistry of an atmospherically relevant CH2 F2 …H2 O complex: Evidence for the formation of CF2 …H2 O complex as revealed by FTIR matrix isolation and ab initio study
Publication type: Journal Article
Publication date: 2022-03-01
General Chemistry
General Medicine
Environmental Chemistry
Environmental Engineering
Health, Toxicology and Mutagenesis
Public Health, Environmental and Occupational Health
Pollution
Abstract
Difluoromethane is considered among the environment friendly alternatives to the ozone depleting chlorofluorocarbons. Due to its chemical inertness and lack of UV absorption above 200 nm, this compound can easily come to the upper layers forming complexes with widely abundant atmospheric components, such as water. The radiation-induced degradation of this compound and its complexes may be significant for reliable prediction of its long-term evolution in the environment as well as for development of new ways for its removal. In this work we have studied the vibrational spectroscopic properties and mechanisms of the radiation-induced decay of the CH2F2⋯H2O under the action of X-rays using matrix isolation FTIR spectroscopy and ab initio calculations. The IR spectrum of the complex in an argon matrix was characterized for the first time and assigned to a hydrogen-bonded structure with a binding energy of 11.1 kJ/mol (2.65 kcal/mol) (CCSD(T)/CBS level of theory). Complexation with water leads to a certain suppression of the efficiency of the radiation-induced decomposition of difluoromethane. The obtained results provide evidence for the radiation-induced formation of previously unreported CF2⋯H2O complex (in addition to other oxygen containing molecules, such as COF2 and CO). As demonstrated by calculations, the new difluorocarbene complex reveals a hydrogen bond and it is characterized by a binding energy of 5.73 kJ/mol (1.37 kcal/mol) (CCSD(T)/CBS level of theory).
Citations by journals
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Journal of the American Chemical Society
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Journal of the American Chemical Society
1 publication, 16.67%
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Chemical Physics Letters
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1 publication, 16.67%
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Physical Chemistry Chemical Physics
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Journal of Energy Storage
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1 publication, 16.67%
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Citations by publishers
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2
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Elsevier
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Elsevier
2 publications, 33.33%
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American Chemical Society (ACS)
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American Chemical Society (ACS)
1 publication, 16.67%
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Multidisciplinary Digital Publishing Institute (MDPI)
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Multidisciplinary Digital Publishing Institute (MDPI)
1 publication, 16.67%
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Royal Society of Chemistry (RSC)
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Royal Society of Chemistry (RSC)
1 publication, 16.67%
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Sosulin I. S., Feldman V. I. Spectroscopy and radiation-induced chemistry of an atmospherically relevant CH2F2…H2O complex: Evidence for the formation of CF2…H2O complex as revealed by FTIR matrix isolation and ab initio study // Chemosphere. 2022. Vol. 291. p. 132967.
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Sosulin I. S., Feldman V. I. Spectroscopy and radiation-induced chemistry of an atmospherically relevant CH2F2…H2O complex: Evidence for the formation of CF2…H2O complex as revealed by FTIR matrix isolation and ab initio study // Chemosphere. 2022. Vol. 291. p. 132967.
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TY - JOUR
DO - 10.1016/j.chemosphere.2021.132967
UR - https://doi.org/10.1016%2Fj.chemosphere.2021.132967
TI - Spectroscopy and radiation-induced chemistry of an atmospherically relevant CH2F2…H2O complex: Evidence for the formation of CF2…H2O complex as revealed by FTIR matrix isolation and ab initio study
T2 - Chemosphere
AU - Sosulin, Ilya S
AU - Feldman, Vladimir I.
PY - 2022
DA - 2022/03/01 00:00:00
PB - Elsevier
SP - 132967
VL - 291
SN - 0045-6535
ER -
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@article{2022_Sosulin,
author = {Ilya S Sosulin and Vladimir I. Feldman},
title = {Spectroscopy and radiation-induced chemistry of an atmospherically relevant CH2F2…H2O complex: Evidence for the formation of CF2…H2O complex as revealed by FTIR matrix isolation and ab initio study},
journal = {Chemosphere},
year = {2022},
volume = {291},
publisher = {Elsevier},
month = {mar},
url = {https://doi.org/10.1016%2Fj.chemosphere.2021.132967},
pages = {132967},
doi = {10.1016/j.chemosphere.2021.132967}
}
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