A matrix isolation and Ab initio study on C2H6…HCN complex: An unusual example of hydrogen bonding

Sosulin I.S., Lukianova M.A., Volosatova A.D., Drabkin V.D., Kameneva S.V.
Тип документаJournal Article
Дата публикации2021-05-05
Название журналаJournal of Molecular Structure
Издатель
  • Organic Chemistry
  • Inorganic Chemistry
  • Spectroscopy
  • Analytical Chemistry
Краткое описание
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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1. Sosulin I.S. и др. A matrix isolation and Ab initio study on C2H6…HCN complex: An unusual example of hydrogen bonding // Journal of Molecular Structure. 2021. Т. 1231. С. 129910.
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TY - JOUR

DO - 10.1016/j.molstruc.2021.129910

UR - http://dx.doi.org/10.1016/j.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, Mariia A.

AU - Volosatova, Anastasia D.

AU - Drabkin, Vladimir D.

AU - Kameneva, Svetlana V.

PY - 2021

DA - 2021/05

PB - Elsevier BV

SP - 129910

VL - 1231

SN - 0022-2860

ER -

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@article{2021,

doi = {10.1016/j.molstruc.2021.129910},

url = {https://doi.org/10.1016%2Fj.molstruc.2021.129910},

year = 2021,

month = {may},

publisher = {Elsevier {BV}},

volume = {1231},

pages = {129910},

author = {Ilya S. Sosulin and Mariia A. Lukianova and Anastasia D. Volosatova and Vladimir D. Drabkin and Svetlana V. Kameneva},

title = {A matrix isolation and Ab initio study on C2H6{\ldots}{HCN} complex: An unusual example of hydrogen bonding}

}

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Sosulin, Ilya S. et al. “A Matrix Isolation and Ab Initio Study on C2H6…HCN Complex: An Unusual Example of Hydrogen Bonding.” Journal of Molecular Structure 1231 (2021): 129910. Crossref. Web.