CHF 3 …H 2 O complex revisited: a matrix isolation and ab initio study
Тип публикации: Journal Article
Дата публикации: 2018-11-17
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wos Q2
БС3
SJR: 0.341
CiteScore: 4.3
Impact factor: 2.2
ISSN: 10400400, 15729001
Physical and Theoretical Chemistry
Condensed Matter Physics
Краткое описание
The structural and spectroscopic features of the CHF3…H2O complex have been investigated using high-level ab initio calculations and IR matrix isolation spectroscopy. In contrast to previous findings, the computations at the CCSD(T)/L3a_3 and MP2/L3a_3 levels of theory revealed only one structure of the complex stabilized by two C-H…O and O-H…F hydrogen bonds. The interaction energy extrapolated to a complete basis set with ZPVE and BSSE corrections is 2.73 kcal/mol at the CCSD(T) level, taking into account the zero-point vibrational energy (ZPVE) and basis set superposition error (BSSE) corrections. According to Bader’s analysis, complex exhibits a cyclic structure, which confirms the existence of ring critical point as well as bond critical points in the system. The calculated complexation-induced shifts of the fluoroform fundamentals are in good agreement with the matrix isolation results. In addition to previously reported IR absorptions of the complex, the feature corresponding to the C-F bending mode of CHF3…H2O was first observed, in good correlation with the computational predictions.
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Sosulin I. S. et al. CHF 3 …H 2 O complex revisited: a matrix isolation and ab initio study // Structural Chemistry. 2018. Vol. 30. No. 2. pp. 559-566.
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Sosulin I. S., Tyurin D. A., Feldman V. I. CHF 3 …H 2 O complex revisited: a matrix isolation and ab initio study // Structural Chemistry. 2018. Vol. 30. No. 2. pp. 559-566.
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TY - JOUR
DO - 10.1007/s11224-018-1232-z
UR - http://link.springer.com/10.1007/s11224-018-1232-z
TI - CHF 3 …H 2 O complex revisited: a matrix isolation and ab initio study
T2 - Structural Chemistry
AU - Sosulin, Ilya S
AU - Tyurin, Daniil A
AU - Feldman, Vladimir I.
PY - 2018
DA - 2018/11/17
PB - Springer Nature
SP - 559-566
IS - 2
VL - 30
SN - 1040-0400
SN - 1572-9001
ER -
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@article{2018_Sosulin,
author = {Ilya S Sosulin and Daniil A Tyurin and Vladimir I. Feldman},
title = {CHF 3 …H 2 O complex revisited: a matrix isolation and ab initio study},
journal = {Structural Chemistry},
year = {2018},
volume = {30},
publisher = {Springer Nature},
month = {nov},
url = {http://link.springer.com/10.1007/s11224-018-1232-z},
number = {2},
pages = {559--566},
doi = {10.1007/s11224-018-1232-z}
}
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Sosulin, Ilya S., et al. “CHF 3 …H 2 O complex revisited: a matrix isolation and ab initio study.” Structural Chemistry, vol. 30, no. 2, Nov. 2018, pp. 559-566. http://link.springer.com/10.1007/s11224-018-1232-z.
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