Intermolecular Hydrogen Bond in Acetic Acid Solutions. Raman Spectra and <i>ab initio</i> Calculations

Khakim Khushvaktov; Abduvakhid Jumabaev; Valeriy Pogorelov; Ulugbek Tashkenbaev; Akhmad Absanov; Gayrat Sharifov; Barno Amrullaeva

doi:doi:10.11648/j.ajpa.20180606.15

Intermolecular Hydrogen Bond in Acetic Acid Solutions. Raman Spectra and ab initio Calculations

Khakim Khushvaktov, Abduvakhid Jumabaev, Valeriy Pogorelov, Ulugbek Tashkenbaev, Akhmad Absanov, Gayrat Sharifov, Barno Amrullaeva

Published in American Journal of Physics and Applications (Volume 6, Issue 6)

Received: 7 December 2018 Accepted: 20 December 2018 Published: 15 January 2019

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Abstract

C=O vibrational bands of various aggregated formations of pure acetic acid in the Raman spectra have different values of the depolarization ratio. Ab initio calculations using the Gaussian 98 W program in the Hartree-Fock approximation with the basic set of Gaussian functions RHF 6-31G++(d, p) show that this is how it should be. Thus, the formation of aggregates from molecules leads not only to a change in the dipole moment of the molecules, but also to a change in the bond polarizability tensor. Calculations according to this program showed that one of the hydrogen atoms of CH₃ group of acetonitrile can participate in the intermolecular hydrogen bond. This can lead to the formation of closed acetonitrile-acetic acid dimers. However, a comparison of the calculated and experimental data shows that in the case of acid-acetonitrile molecules, the H-bond is formed in the direction of the elongation –О-Н…N of acetonitrile molecules. The activity of one of the hydrogen atoms of the CH₃ group of acetonitrile leads to the formation of closed dimeric aggregates in pure acetonitrile with a shift of the СN band of acetonitrile towards lower frequencies. The low-frequency asymmetry of СN acetonitrile band in the Raman spectra is associated with the presence of such aggregates in liquid acetonitrile.

Published in	American Journal of Physics and Applications (Volume 6, Issue 6)
DOI	10.11648/j.ajpa.20180606.15
Page(s)	169-174
Creative Commons	This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.
Copyright	Copyright © The Author(s), 2019. Published by Science Publishing Group

Keywords

Raman Spectra, Ab Initio Calculation, H-Bond, Aggregated Formations, Carboxylic Acids

References

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APA Style

Khakim Khushvaktov, Abduvakhid Jumabaev, Valeriy Pogorelov, Ulugbek Tashkenbaev, Akhmad Absanov, et al. (2019). Intermolecular Hydrogen Bond in Acetic Acid Solutions. Raman Spectra and ab initio Calculations. American Journal of Physics and Applications, 6(6), 169-174. https://doi.org/10.11648/j.ajpa.20180606.15

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ACS Style

Khakim Khushvaktov; Abduvakhid Jumabaev; Valeriy Pogorelov; Ulugbek Tashkenbaev; Akhmad Absanov, et al. Intermolecular Hydrogen Bond in Acetic Acid Solutions. Raman Spectra and ab initio Calculations. Am. J. Phys. Appl. 2019, 6(6), 169-174. doi: 10.11648/j.ajpa.20180606.15

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AMA Style

Khakim Khushvaktov, Abduvakhid Jumabaev, Valeriy Pogorelov, Ulugbek Tashkenbaev, Akhmad Absanov, et al. Intermolecular Hydrogen Bond in Acetic Acid Solutions. Raman Spectra and ab initio Calculations. Am J Phys Appl. 2019;6(6):169-174. doi: 10.11648/j.ajpa.20180606.15

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@article{10.11648/j.ajpa.20180606.15,
  author = {Khakim Khushvaktov and Abduvakhid Jumabaev and Valeriy Pogorelov and Ulugbek Tashkenbaev and Akhmad Absanov and Gayrat Sharifov and Barno Amrullaeva},
  title = {Intermolecular Hydrogen Bond in Acetic Acid Solutions. Raman Spectra and ab initio Calculations},
  journal = {American Journal of Physics and Applications},
  volume = {6},
  number = {6},
  pages = {169-174},
  doi = {10.11648/j.ajpa.20180606.15},
  url = {https://doi.org/10.11648/j.ajpa.20180606.15},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ajpa.20180606.15},
  abstract = {C=O vibrational bands of various aggregated formations of pure acetic acid in the Raman spectra have different values of the depolarization ratio. Ab initio calculations using the Gaussian 98 W program in the Hartree-Fock approximation with the basic set of Gaussian functions RHF 6-31G++(d, p) show that this is how it should be. Thus, the formation of aggregates from molecules leads not only to a change in the dipole moment of the molecules, but also to a change in the bond polarizability tensor. Calculations according to this program showed that one of the hydrogen atoms of CH3 group of acetonitrile can participate in the intermolecular hydrogen bond. This can lead to the formation of closed acetonitrile-acetic acid dimers. However, a comparison of the calculated and experimental data shows that in the case of acid-acetonitrile molecules, the H-bond is formed in the direction of the elongation –О-Н…N of acetonitrile molecules. The activity of one of the hydrogen atoms of the CH3 group of acetonitrile leads to the formation of closed dimeric aggregates in pure acetonitrile with a shift of the СN band of acetonitrile towards lower frequencies. The low-frequency asymmetry of СN acetonitrile band in the Raman spectra is associated with the presence of such aggregates in liquid acetonitrile.},
 year = {2019}
}

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TY  - JOUR
T1  - Intermolecular Hydrogen Bond in Acetic Acid Solutions. Raman Spectra and ab initio Calculations
AU  - Khakim Khushvaktov
AU  - Abduvakhid Jumabaev
AU  - Valeriy Pogorelov
AU  - Ulugbek Tashkenbaev
AU  - Akhmad Absanov
AU  - Gayrat Sharifov
AU  - Barno Amrullaeva
Y1  - 2019/01/15
PY  - 2019
N1  - https://doi.org/10.11648/j.ajpa.20180606.15
DO  - 10.11648/j.ajpa.20180606.15
T2  - American Journal of Physics and Applications
JF  - American Journal of Physics and Applications
JO  - American Journal of Physics and Applications
SP  - 169
EP  - 174
PB  - Science Publishing Group
SN  - 2330-4308
UR  - https://doi.org/10.11648/j.ajpa.20180606.15
AB  - C=O vibrational bands of various aggregated formations of pure acetic acid in the Raman spectra have different values of the depolarization ratio. Ab initio calculations using the Gaussian 98 W program in the Hartree-Fock approximation with the basic set of Gaussian functions RHF 6-31G++(d, p) show that this is how it should be. Thus, the formation of aggregates from molecules leads not only to a change in the dipole moment of the molecules, but also to a change in the bond polarizability tensor. Calculations according to this program showed that one of the hydrogen atoms of CH3 group of acetonitrile can participate in the intermolecular hydrogen bond. This can lead to the formation of closed acetonitrile-acetic acid dimers. However, a comparison of the calculated and experimental data shows that in the case of acid-acetonitrile molecules, the H-bond is formed in the direction of the elongation –О-Н…N of acetonitrile molecules. The activity of one of the hydrogen atoms of the CH3 group of acetonitrile leads to the formation of closed dimeric aggregates in pure acetonitrile with a shift of the СN band of acetonitrile towards lower frequencies. The low-frequency asymmetry of СN acetonitrile band in the Raman spectra is associated with the presence of such aggregates in liquid acetonitrile.
VL  - 6
IS  - 6
ER  -

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Author Information

Khakim Khushvaktov

Department of Physics, Samarkand State University, Samarkand, Uzbekistan
Abduvakhid Jumabaev

Department of Physics, Samarkand State University, Samarkand, Uzbekistan
Valeriy Pogorelov

Department of Physics, Kiev National University, Kiev, Ukraine
Ulugbek Tashkenbaev

Department of Physics, Samarkand State University, Samarkand, Uzbekistan
Akhmad Absanov

Department of Physics, Samarkand State University, Samarkand, Uzbekistan
Gayrat Sharifov

Department of Physics, Samarkand State University, Samarkand, Uzbekistan
Barno Amrullaeva

Department of Physics, Samarkand State University, Samarkand, Uzbekistan

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Khakim Khushvaktov, Abduvakhid Jumabaev, Valeriy Pogorelov, Ulugbek Tashkenbaev, Akhmad Absanov, et al. (2019). Intermolecular Hydrogen Bond in Acetic Acid Solutions. Raman Spectra and ab initio Calculations. American Journal of Physics and Applications, 6(6), 169-174. https://doi.org/10.11648/j.ajpa.20180606.15

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ACS Style

Khakim Khushvaktov; Abduvakhid Jumabaev; Valeriy Pogorelov; Ulugbek Tashkenbaev; Akhmad Absanov, et al. Intermolecular Hydrogen Bond in Acetic Acid Solutions. Raman Spectra and ab initio Calculations. Am. J. Phys. Appl. 2019, 6(6), 169-174. doi: 10.11648/j.ajpa.20180606.15

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AMA Style

Khakim Khushvaktov, Abduvakhid Jumabaev, Valeriy Pogorelov, Ulugbek Tashkenbaev, Akhmad Absanov, et al. Intermolecular Hydrogen Bond in Acetic Acid Solutions. Raman Spectra and ab initio Calculations. Am J Phys Appl. 2019;6(6):169-174. doi: 10.11648/j.ajpa.20180606.15

Copy | Download

@article{10.11648/j.ajpa.20180606.15,
  author = {Khakim Khushvaktov and Abduvakhid Jumabaev and Valeriy Pogorelov and Ulugbek Tashkenbaev and Akhmad Absanov and Gayrat Sharifov and Barno Amrullaeva},
  title = {Intermolecular Hydrogen Bond in Acetic Acid Solutions. Raman Spectra and ab initio Calculations},
  journal = {American Journal of Physics and Applications},
  volume = {6},
  number = {6},
  pages = {169-174},
  doi = {10.11648/j.ajpa.20180606.15},
  url = {https://doi.org/10.11648/j.ajpa.20180606.15},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ajpa.20180606.15},
  abstract = {C=O vibrational bands of various aggregated formations of pure acetic acid in the Raman spectra have different values of the depolarization ratio. Ab initio calculations using the Gaussian 98 W program in the Hartree-Fock approximation with the basic set of Gaussian functions RHF 6-31G++(d, p) show that this is how it should be. Thus, the formation of aggregates from molecules leads not only to a change in the dipole moment of the molecules, but also to a change in the bond polarizability tensor. Calculations according to this program showed that one of the hydrogen atoms of CH3 group of acetonitrile can participate in the intermolecular hydrogen bond. This can lead to the formation of closed acetonitrile-acetic acid dimers. However, a comparison of the calculated and experimental data shows that in the case of acid-acetonitrile molecules, the H-bond is formed in the direction of the elongation –О-Н…N of acetonitrile molecules. The activity of one of the hydrogen atoms of the CH3 group of acetonitrile leads to the formation of closed dimeric aggregates in pure acetonitrile with a shift of the СN band of acetonitrile towards lower frequencies. The low-frequency asymmetry of СN acetonitrile band in the Raman spectra is associated with the presence of such aggregates in liquid acetonitrile.},
 year = {2019}
}

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TY  - JOUR
T1  - Intermolecular Hydrogen Bond in Acetic Acid Solutions. Raman Spectra and ab initio Calculations
AU  - Khakim Khushvaktov
AU  - Abduvakhid Jumabaev
AU  - Valeriy Pogorelov
AU  - Ulugbek Tashkenbaev
AU  - Akhmad Absanov
AU  - Gayrat Sharifov
AU  - Barno Amrullaeva
Y1  - 2019/01/15
PY  - 2019
N1  - https://doi.org/10.11648/j.ajpa.20180606.15
DO  - 10.11648/j.ajpa.20180606.15
T2  - American Journal of Physics and Applications
JF  - American Journal of Physics and Applications
JO  - American Journal of Physics and Applications
SP  - 169
EP  - 174
PB  - Science Publishing Group
SN  - 2330-4308
UR  - https://doi.org/10.11648/j.ajpa.20180606.15
AB  - C=O vibrational bands of various aggregated formations of pure acetic acid in the Raman spectra have different values of the depolarization ratio. Ab initio calculations using the Gaussian 98 W program in the Hartree-Fock approximation with the basic set of Gaussian functions RHF 6-31G++(d, p) show that this is how it should be. Thus, the formation of aggregates from molecules leads not only to a change in the dipole moment of the molecules, but also to a change in the bond polarizability tensor. Calculations according to this program showed that one of the hydrogen atoms of CH3 group of acetonitrile can participate in the intermolecular hydrogen bond. This can lead to the formation of closed acetonitrile-acetic acid dimers. However, a comparison of the calculated and experimental data shows that in the case of acid-acetonitrile molecules, the H-bond is formed in the direction of the elongation –О-Н…N of acetonitrile molecules. The activity of one of the hydrogen atoms of the CH3 group of acetonitrile leads to the formation of closed dimeric aggregates in pure acetonitrile with a shift of the СN band of acetonitrile towards lower frequencies. The low-frequency asymmetry of СN acetonitrile band in the Raman spectra is associated with the presence of such aggregates in liquid acetonitrile.
VL  - 6
IS  - 6
ER  -

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