Journal of the American Chemical Society, volume 144, issue 18, pages 8115-8128
Formation and Evolution of H2 C3 O+Radical Cations: A Computational and Matrix Isolation Study
Publication type: Journal Article
Publication date: 2022-04-29
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 15
ISSN: 00027863, 15205126
General Chemistry
Catalysis
Biochemistry
Colloid and Surface Chemistry
Abstract
The family of isomeric H2C3O+• radical cations is of great interest for physical organic chemistry and chemistry occurring in extraterrestrial media. In this work, we have experimentally examined a unique synthetic route to the generation of H2C3O+• from the C2H2···CO intermolecular complex and also considered the relative stability and monomolecular transformations of the H2C3O+• isomers through high-level ab initio calculations. The structures, energetics, harmonic frequencies, hyperfine coupling constants, and isomerization pathways for several of the most important H2C3O+• isomers were calculated at the UCCSD(T) level of theory. The complementary FTIR and EPR studies in argon matrices at 5 K have demonstrated that the ionized C2H2···CO complex transforms into the E-HCCHCO+• isomer, and this latter species is supposed to be the key intermediate in further chemical transformations, providing a remarkable piece of evidence for kinetic control in low-temperature chemistry. Photolysis of this species at λ = 410-465 nm results in its transformation to the thermodynamically most stable H2CCCO+• isomer. Possible implications of the results and potentiality of the proposed synthetic strategy to the preparation of highly reactive organic radical cations are discussed.
Citations by journals
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Chemical Physics Letters
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Chemical Physics Letters
1 publication, 14.29%
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Journal of Chemical Physics
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Journal of Chemical Physics
1 publication, 14.29%
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Physical Chemistry Chemical Physics
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Physical Chemistry Chemical Physics
1 publication, 14.29%
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ChemPhysChem
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ChemPhysChem
1 publication, 14.29%
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International Journal of Molecular Sciences
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International Journal of Molecular Sciences
1 publication, 14.29%
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ChemistrySelect
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ChemistrySelect
1 publication, 14.29%
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1
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Citations by publishers
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1
2
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Wiley
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Wiley
2 publications, 28.57%
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Elsevier
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Elsevier
1 publication, 14.29%
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American Institute of Physics (AIP)
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American Institute of Physics (AIP)
1 publication, 14.29%
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Royal Society of Chemistry (RSC)
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Royal Society of Chemistry (RSC)
1 publication, 14.29%
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Multidisciplinary Digital Publishing Institute (MDPI)
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Multidisciplinary Digital Publishing Institute (MDPI)
1 publication, 14.29%
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1
2
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Zasimov P. V. et al. Formation and Evolution of H2C3O+Radical Cations: A Computational and Matrix Isolation Study // Journal of the American Chemical Society. 2022. Vol. 144. No. 18. pp. 8115-8128.
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Zasimov P. V., Tyurin D. A., Ryazantsev S. V., Feldman V. I. Formation and Evolution of H2C3O+Radical Cations: A Computational and Matrix Isolation Study // Journal of the American Chemical Society. 2022. Vol. 144. No. 18. pp. 8115-8128.
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TY - JOUR
DO - 10.1021/jacs.2c00295
UR - https://doi.org/10.1021%2Fjacs.2c00295
TI - Formation and Evolution of H2C3O+Radical Cations: A Computational and Matrix Isolation Study
T2 - Journal of the American Chemical Society
AU - Tyurin, Daniil A
AU - Zasimov, Pavel V
AU - Ryazantsev, Sergey V
AU - Feldman, Vladimir I.
PY - 2022
DA - 2022/04/29 00:00:00
PB - American Chemical Society (ACS)
SP - 8115-8128
IS - 18
VL - 144
SN - 0002-7863
SN - 1520-5126
ER -
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@article{2022_Zasimov,
author = {Daniil A Tyurin and Pavel V Zasimov and Sergey V Ryazantsev and Vladimir I. Feldman},
title = {Formation and Evolution of H2C3O+Radical Cations: A Computational and Matrix Isolation Study},
journal = {Journal of the American Chemical Society},
year = {2022},
volume = {144},
publisher = {American Chemical Society (ACS)},
month = {apr},
url = {https://doi.org/10.1021%2Fjacs.2c00295},
number = {18},
pages = {8115--8128},
doi = {10.1021/jacs.2c00295}
}
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Zasimov, Pavel V., et al. “Formation and Evolution of H2C3O+Radical Cations: A Computational and Matrix Isolation Study.” Journal of the American Chemical Society, vol. 144, no. 18, Apr. 2022, pp. 8115-8128. https://doi.org/10.1021%2Fjacs.2c00295.