Journal of Chemical Physics, volume 154, issue 10, pages 104310
A hydrogen-bonded CHFaHF complex: IR spectra and unusual photochemistry
Publication type: Journal Article
Publication date: 2021-03-11
Journal:
Journal of Chemical Physics
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 4.4
ISSN: 00219606, 10897690
Physical and Theoretical Chemistry
General Physics and Astronomy
Abstract
A hydrogen-bonded CHF⋯HF complex was characterized by FTIR matrix isolation spectroscopy and ab initio calculations. Three possible structures of this complex were found at the coupled-cluster with single, double, and perturbative triple excitations [CCSD(T)/L3a_3] level of theory. The comparison between the experiment and theory reveals that the most stable structure with the binding energy of 6.48 kcal/mol is formed upon x-ray irradiation of isolated CH2F2 molecules in noble gas matrices (Ne, Ar, Xe). This species appears to be the first known intermolecular complex of monofluorocarbene, and its identification was unambiguously proved by IR absorptions corresponding to HF deformation (libration), CF stretching, H–C–F bending, and CH and HF stretching modes. It is worth noting that the corresponding spectral features in an argon matrix were previously tentatively ascribed to CH2F2+· and HF⋯CHF−· [L. Andrews and F. T. Prochaska, J. Chem. Phys. 70, 4714 (1979)], but the calculations performed in the present study definitely support the re-assignment. The observed CHF⋯HF complex can be converted to the parent CH2F2 under the action of light with λ < 525 nm. The plausible mechanism of this conversion using the conical intersection concept is discussed.
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1 publication, 14.29%
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1 publication, 14.29%
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1
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Citations by publishers
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4
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Elsevier
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4 publications, 57.14%
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American Chemical Society (ACS)
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American Chemical Society (ACS)
2 publications, 28.57%
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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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Sosulin I. S., Tyurin D. A., Feldman V. I. A hydrogen-bonded CHFaHF complex: IR spectra and unusual photochemistry // Journal of Chemical Physics. 2021. Vol. 154. No. 10. p. 104310.
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Sosulin I. S., Tyurin D. A., Feldman V. I. A hydrogen-bonded CHFaHF complex: IR spectra and unusual photochemistry // Journal of Chemical Physics. 2021. Vol. 154. No. 10. p. 104310.
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TY - JOUR
DO - 10.1063/5.0041159
UR - https://doi.org/10.1063%2F5.0041159
TI - A hydrogen-bonded CHFaHF complex: IR spectra and unusual photochemistry
T2 - Journal of Chemical Physics
AU - Sosulin, Ilya S
AU - Tyurin, Daniil A
AU - Feldman, Vladimir I.
PY - 2021
DA - 2021/03/11 00:00:00
PB - American Institute of Physics (AIP)
SP - 104310
IS - 10
VL - 154
SN - 0021-9606
SN - 1089-7690
ER -
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@article{2021_Sosulin,
author = {Ilya S Sosulin and Daniil A Tyurin and Vladimir I. Feldman},
title = {A hydrogen-bonded CHFaHF complex: IR spectra and unusual photochemistry},
journal = {Journal of Chemical Physics},
year = {2021},
volume = {154},
publisher = {American Institute of Physics (AIP)},
month = {mar},
url = {https://doi.org/10.1063%2F5.0041159},
number = {10},
pages = {104310},
doi = {10.1063/5.0041159}
}
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Sosulin, Ilya S., et al. “A hydrogen-bonded CHFaHF complex: IR spectra and unusual photochemistry.” Journal of Chemical Physics, vol. 154, no. 10, Mar. 2021, p. 104310. https://doi.org/10.1063%2F5.0041159.