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Journal of Chemical Physics, volume 147, issue 13, pages 131102

Communication: A hydrogen-bonded difluorocarbene complex: Ab initio and matrix isolation study

Publication typeJournal Article
Publication date2017-10-05
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor4.4
ISSN00219606, 10897690
Physical and Theoretical Chemistry
General Physics and Astronomy
Abstract

Structure and spectroscopic features of the CF2⋯HF complexes were studied by ab initio calculations at the CCSD(T) level and matrix isolation FTIR spectroscopy. The calculations predict three stable structures. The most energetically favorable structure corresponds to hydrogen bonding of HF to the lone pair of the C atom (the interaction energy of 3.58 kcal/mol), whereas two less stable structures are the H⋯F bonded complexes (the interaction energies of 0.30 and 0.24 kcal/mol). The former species was unambiguously characterized by the absorptions in the FTIR spectra observed after X-ray irradiation of fluoroform in a xenon matrix at 5 K. The corresponding features appear at 3471 (H–F stretching), 1270 (C–F symmetric stretching, shoulder), 1175 (antisymmetric C–F stretching), and 630 (libration) cm−1, in agreement with the computational predictions. To our knowledge, it is the first hydrogen-bonded complex of dihalocarbene. Possible weaker manifestations of the H⋯F bonded complexes were also found in the C–F stretching region; however, their assignment is tentative. The H⋯C bonded complex is protected from reaction yielding a fluoroform molecule by a remarkably high energy barrier (23.85 kcal/mol), so it may be involved in various chemical reactions.

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Sosulin I. S. et al. Communication: A hydrogen-bonded difluorocarbene complex: Ab initio and matrix isolation study // Journal of Chemical Physics. 2017. Vol. 147. No. 13. p. 131102.
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Sosulin I. S., Shiryaeva E. S., Tyurin D. A., Feldman V. I. Communication: A hydrogen-bonded difluorocarbene complex: Ab initio and matrix isolation study // Journal of Chemical Physics. 2017. Vol. 147. No. 13. p. 131102.
RIS |
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RIS Copy
TY - JOUR
DO - 10.1063/1.4999772
UR - https://doi.org/10.1063%2F1.4999772
TI - Communication: A hydrogen-bonded difluorocarbene complex: Ab initio and matrix isolation study
T2 - Journal of Chemical Physics
AU - Sosulin, Ilya S
AU - Shiryaeva, Ekaterina S
AU - Tyurin, Daniil A
AU - Feldman, Vladimir I.
PY - 2017
DA - 2017/10/05 00:00:00
PB - American Institute of Physics (AIP)
SP - 131102
IS - 13
VL - 147
SN - 0021-9606
SN - 1089-7690
ER -
BibTex |
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BibTex Copy
@article{2017_Sosulin
author = {Ilya S Sosulin and Ekaterina S Shiryaeva and Daniil A Tyurin and Vladimir I. Feldman},
title = {Communication: A hydrogen-bonded difluorocarbene complex: Ab initio and matrix isolation study},
journal = {Journal of Chemical Physics},
year = {2017},
volume = {147},
publisher = {American Institute of Physics (AIP)},
month = {oct},
url = {https://doi.org/10.1063%2F1.4999772},
number = {13},
pages = {131102},
doi = {10.1063/1.4999772}
}
MLA
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MLA Copy
Sosulin, Ilya S., et al. “Communication: A hydrogen-bonded difluorocarbene complex: Ab initio and matrix isolation study.” Journal of Chemical Physics, vol. 147, no. 13, Oct. 2017, p. 131102. https://doi.org/10.1063%2F1.4999772.
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