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

被引：4

作者：

Sosulin, Ilya S. ^{[1
]}

Lukianova, Mariia A. ^{[1
]}

Volosatova, Anastasia D. ^{[1
]}

Drabkin, Vladimir D. ^{[1
]}

Kameneva, Svetlana V. ^{[1
,2
]}

机构：

[1] Lomonosov Moscow State Univ, Dept Chem, Moscow 119991, Russia

[2] Russian Acad Sci, Kurnakov Inst Gen & Inorgan Chem, Moscow 119991, Russia

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2021年 / 1231卷

基金：

俄罗斯基础研究基金会;

关键词：

Intermolecular complexes; IR spectroscopy; Matrix isolation; Ab initio calculations;

D O I：

10.1016/j.molstruc.2021.129910

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 center dot center dot center dot 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)center dot center dot center dot C-2(C2H6); C(HCN)...C1(C2H6) and N(HCN)...C-2(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. (C) 2021 Elsevier B.V. All rights reserved.

引用

页数：6

共 50 条

[1] A matrix isolation and ab initio study of the C2H2-MeOH complex
Sundararajan, K.
Viswanathan, K. S.
[J]. JOURNAL OF MOLECULAR STRUCTURE, 2006, 798 (1-3) : 109 - 116
[2] Matrix isolation and ab initio investigation of the role of H2O2 in hydrogen bonding.
Ault, BS
Goebbel, J
Del Bene, JE
[J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2001, 221 : U271 - U271
[3] Matrix isolation and ab initio study of the hydrogen-bonded H2O2-CO complex
Lundell, J
Jolkkonen, S
Khriachtchev, L
Pettersson, M
Räsänen, M
[J]. CHEMISTRY-A EUROPEAN JOURNAL, 2001, 7 (08) : 1670 - +
[4] An ab initio study of the structural and vibrational properties of the C3H6-HCN, C2H4-HCN and C2H2-HCN hydrogen-bonded complexes
Lopes, KC
Pereira, FS
de Araújo, RCMU
Ramos, MN
[J]. JOURNAL OF MOLECULAR STRUCTURE, 2001, 565 : 417 - 420
[5] The elusive C-H•••O complex in the hydrogen bonded systems of Phenylacetylene: A Matrix Isolation Infrared and Ab Initio Study
Karir, Ginny
Fatima, Mariyam
Viswanathan, K. S.
[J]. JOURNAL OF CHEMICAL SCIENCES, 2016, 128 (10) : 1557 - 1569
[6] The elusive ≡C-H⋯O complex in the hydrogen bonded systems of Phenylacetylene: A Matrix Isolation Infrared and Ab Initio Study
GINNY KARIR
MARIYAM FATIMA
K S VISWANATHAN
[J]. Journal of Chemical Sciences, 2016, 128 : 1557 - 1569
[7] Matrix isolation infrared and ab initio study of the hydrogen bonding between formic acid and water
George, L
Sander, W
[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2004, 60 (13) : 3225 - 3232
[8] Communication: A hydrogen-bonded difluorocarbene complex: Ab initio and matrix isolation study
Sosulin, Ilya S.
Shiryaeva, Ekaterina S.
Tyurin, Daniil A.
Feldman, Vladimir I.
[J]. JOURNAL OF CHEMICAL PHYSICS, 2017, 147 (13):
[9] Ab initio MO Study of Hydrogen Bonding and Spectral Characteristics of HCN-H2O-HCN Trimer: Comparison between Dimer and Trimer
Takada, Tomoya
Ohshita, Shugo
[J]. JOURNAL OF COMPUTER AIDED CHEMISTRY, 2010, 11 : 36 - 43
[10] A matrix isolation and ab initio study of the hydrogen peroxide dimer
Engdahl, A
Nelander, B
Karlström, G
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2001, 105 (37): : 8393 - 8398

← 1 2 3 4 5 →