Journal of Molecular Structure, volume 1221, pages 128784
A hydrogen-bonded CH2F2⋯CO complex: ab initio and matrix isolation study
Publication type: Journal Article
Publication date: 2020-12-01
Journal:
Journal of Molecular Structure
Quartile SCImago
Q2
Quartile WOS
Q2
Impact factor: 3.8
ISSN: 00222860
Organic Chemistry
Inorganic Chemistry
Spectroscopy
Analytical Chemistry
Abstract
Abstract The structure and spectroscopy of hydrogen-bonded complexes of partially fluorinated methanes attract considerable interest from both fundamental and applied points of view. Here we report an experimental and theoretical study on CH2F2⋯CO complex, which represents the first example of difluoromethane complex characterized by matrix isolation vibrational spectroscopy. According to the computations at the CCSD(T)/CBS (MP2/CBS) level of theory with ZPVE correction, the interaction energy of the most stable structure is 0.78 (0.84) kcal/mol. The calculated complexation-induced shifts for this structure are in reasonable agreement with experiment. The complex exhibits characteristic blue shifts of the C–H stretching modes (by 3.8 and 10.4 cm−1 for symmetrical and antisymmetrical vibrations, respectively) and red shifts of the C–F stretching modes (by −0.8 and −4.2 cm−1 for symmetrical and antisymmetrical vibrations, respectively); the C–O stretching is blue-shifted (+5.4 cm−1). The comparison of new complex with previously known species of this kind is discussed.
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, 33.33%
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Journal of Physical Chemistry A
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Journal of Physical Chemistry A
1 publication, 33.33%
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1
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Citations by publishers
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American Chemical Society (ACS)
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American Chemical Society (ACS)
2 publications, 66.67%
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Sosulin I. S. et al. A hydrogen-bonded CH2F2⋯CO complex: ab initio and matrix isolation study // Journal of Molecular Structure. 2020. Vol. 1221. p. 128784.
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Sosulin I. S., Tyurin D. A., Feldman V. I., Feldman V. I. A hydrogen-bonded CH2F2⋯CO complex: ab initio and matrix isolation study // Journal of Molecular Structure. 2020. Vol. 1221. p. 128784.
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TY - JOUR
DO - 10.1016/j.molstruc.2020.128784
UR - https://doi.org/10.1016%2Fj.molstruc.2020.128784
TI - A hydrogen-bonded CH2F2⋯CO complex: ab initio and matrix isolation study
T2 - Journal of Molecular Structure
AU - Sosulin, Ilya S
AU - Tyurin, Daniil A
AU - Feldman, Vladimir I
AU - Feldman, Vladimir I.
PY - 2020
DA - 2020/12/01 00:00:00
PB - Elsevier
SP - 128784
VL - 1221
SN - 0022-2860
ER -
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@article{2020_Sosulin,
author = {Ilya S Sosulin and Daniil A Tyurin and Vladimir I Feldman and Vladimir I. Feldman},
title = {A hydrogen-bonded CH2F2⋯CO complex: ab initio and matrix isolation study},
journal = {Journal of Molecular Structure},
year = {2020},
volume = {1221},
publisher = {Elsevier},
month = {dec},
url = {https://doi.org/10.1016%2Fj.molstruc.2020.128784},
pages = {128784},
doi = {10.1016/j.molstruc.2020.128784}
}