Journal of Molecular Structure, volume 1231, pages 129910
A matrix isolation and Ab initio study on C2 H6 …HCN complex: An unusual example of hydrogen bonding
Publication type: Journal Article
Publication date: 2021-05-01
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 Hydrogen bonding between saturated alkanes and HX (X is an electronegative fragment) represents a unique type of interaction of this kind. In this work we report a first experimental and ab initio study on HCN…C2H6 complex using FTIR matrix isolation spectroscopy and MP2/CBS calculations. According to theoretical results, three forms of HCN…C2H6 are possible: two with C(HCN)…C1(C2H6) and H(HCN)…C2(C2H6); C(HCN)…C1(C2H6) and N(HCN)…C2(C2H6) contacts and hydrogen-bonded H(HCN)…C(C2H6) axial symmetry structure (the interaction energies are 0.85, 0.79 and 0.77 kcal/mol respectively). Nevertheless, only the last structure is stabilized upon experimental conditions. The hydrogen-bonded complex is spectroscopically characterized by blue shifts of HCN bending (+9.4 cm−1) and CH3 rocking (+9.0 and +11.3 cm−1) and red shifts of H−CN stretching (−24.9 and −20.1 cm−1) and CH3 symmetry stretching (−4.7 cm-1) vibrations. The experiment with deuterated HCN proves this assignment. The obtained results are in good agreement with the previous rotational spectroscopy study.
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Sosulin I. S. et al. A matrix isolation and Ab initio study on C2H6…HCN complex: An unusual example of hydrogen bonding // Journal of Molecular Structure. 2021. Vol. 1231. p. 129910.
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Sosulin I. S., Lukianova I. A., Drabkin V. D., Volosatova A. D., Kameneva S. V., Volosatova A. D., Kameneva S. V. A matrix isolation and Ab initio study on C2H6…HCN complex: An unusual example of hydrogen bonding // Journal of Molecular Structure. 2021. Vol. 1231. p. 129910.
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TY - JOUR
DO - 10.1016/j.molstruc.2021.129910
UR - https://doi.org/10.1016%2Fj.molstruc.2021.129910
TI - A matrix isolation and Ab initio study on C2H6…HCN complex: An unusual example of hydrogen bonding
T2 - Journal of Molecular Structure
AU - Sosulin, Ilya S
AU - Lukianova, Irina A
AU - Drabkin, Vladimir D
AU - Volosatova, Anastasia D
AU - Kameneva, Svetlana V
AU - Volosatova, Anastasia D
AU - Kameneva, Svetlana V
PY - 2021
DA - 2021/05/01 00:00:00
PB - Elsevier
SP - 129910
VL - 1231
SN - 0022-2860
ER -
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@article{2021_Sosulin,
author = {Ilya S Sosulin and Irina A Lukianova and Vladimir D Drabkin and Anastasia D Volosatova and Svetlana V Kameneva and Anastasia D Volosatova and Svetlana V Kameneva},
title = {A matrix isolation and Ab initio study on C2H6…HCN complex: An unusual example of hydrogen bonding},
journal = {Journal of Molecular Structure},
year = {2021},
volume = {1231},
publisher = {Elsevier},
month = {may},
url = {https://doi.org/10.1016%2Fj.molstruc.2021.129910},
pages = {129910},
doi = {10.1016/j.molstruc.2021.129910}
}