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Computer‐aided simulation of infrared spectra of ethanol conformations in gas, liquid and in CCl4 solution.

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Title: Computer‐aided simulation of infrared spectra of ethanol conformations in gas, liquid and in CCl4 solution.
Authors: Katsyuba, Sergey A.1 (AUTHOR) skatsyuba@yahoo.com, Gerasimova, Tatiana P.1 (AUTHOR), Spicher, Sebastian2 (AUTHOR), Bohle, Fabian2 (AUTHOR), Grimme, Stefan2 (AUTHOR)
Source: Journal of Computational Chemistry. 2/5/2022, Vol. 43 Issue 4, p279-288. 10p.
Subjects: Infrared spectra, Liquids, Isomerism, Ethanol, Gases, Solvents
Abstract: The recently developed efficient protocol combining implicit and explicit, accurate quantum‐mechanical modeling of the condensed state (Katsyuba et al., J. Chem. Phys. 155, 024507 [2021]) is used to describe the IR spectra of liquid ethanol and its solutions in CCl4. The relative abundance of the anti and gauche conformers of ethanol is shown to increase from ~40:60 in the gas phase to ~55:45 in the liquid phase. In spite of a moderate impact of media effects on the conformational composition of the liquid, the solvent strongly influences vibrational frequencies, IR intensities, and normal modes of each conformer, producing qualitatively different spectra compared to the gas phase and CCl4 solution. Further, these solvent effects affecting IR frequencies and intensities depend not only on the conformation of the solvated molecule but also on the solvating species. Nevertheless, vibrational frequencies of anti and gauche conformers of liquid ethanol and its several isotopomers practically coincide with each other. Convenient liquid‐state conformational markers in the fingerprint region of IR spectra are revealed for the hydroxyl‐deuterated species: CH3CH2OD, CH3CHDOD, CH3CD2OD, and CD3CD2OD. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Computational Chemistry is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
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DbLabel: Engineering Source
An: 154291482
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
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  Label: Title
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  Data: Computer‐aided simulation of infrared spectra of ethanol conformations in gas, liquid and in CCl<subscript>4</subscript> solution.
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  Data: <searchLink fieldCode="AR" term="%22Katsyuba%2C+Sergey+A%2E%22">Katsyuba, Sergey A.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> skatsyuba@yahoo.com</i><br /><searchLink fieldCode="AR" term="%22Gerasimova%2C+Tatiana+P%2E%22">Gerasimova, Tatiana P.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Spicher%2C+Sebastian%22">Spicher, Sebastian</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Bohle%2C+Fabian%22">Bohle, Fabian</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Grimme%2C+Stefan%22">Grimme, Stefan</searchLink><relatesTo>2</relatesTo> (AUTHOR)
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Computational+Chemistry%22">Journal of Computational Chemistry</searchLink>. 2/5/2022, Vol. 43 Issue 4, p279-288. 10p.
– Name: Subject
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  Data: <searchLink fieldCode="DE" term="%22Infrared+spectra%22">Infrared spectra</searchLink><br /><searchLink fieldCode="DE" term="%22Liquids%22">Liquids</searchLink><br /><searchLink fieldCode="DE" term="%22Isomerism%22">Isomerism</searchLink><br /><searchLink fieldCode="DE" term="%22Ethanol%22">Ethanol</searchLink><br /><searchLink fieldCode="DE" term="%22Gases%22">Gases</searchLink><br /><searchLink fieldCode="DE" term="%22Solvents%22">Solvents</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: The recently developed efficient protocol combining implicit and explicit, accurate quantum‐mechanical modeling of the condensed state (Katsyuba et al., J. Chem. Phys. 155, 024507 [2021]) is used to describe the IR spectra of liquid ethanol and its solutions in CCl4. The relative abundance of the anti and gauche conformers of ethanol is shown to increase from ~40:60 in the gas phase to ~55:45 in the liquid phase. In spite of a moderate impact of media effects on the conformational composition of the liquid, the solvent strongly influences vibrational frequencies, IR intensities, and normal modes of each conformer, producing qualitatively different spectra compared to the gas phase and CCl4 solution. Further, these solvent effects affecting IR frequencies and intensities depend not only on the conformation of the solvated molecule but also on the solvating species. Nevertheless, vibrational frequencies of anti and gauche conformers of liquid ethanol and its several isotopomers practically coincide with each other. Convenient liquid‐state conformational markers in the fingerprint region of IR spectra are revealed for the hydroxyl‐deuterated species: CH3CH2OD, CH3CHDOD, CH3CD2OD, and CD3CD2OD. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Journal of Computational Chemistry is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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RecordInfo BibRecord:
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    Identifiers:
      – Type: doi
        Value: 10.1002/jcc.26788
    Languages:
      – Code: eng
        Text: English
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      Pagination:
        PageCount: 10
        StartPage: 279
    Subjects:
      – SubjectFull: Infrared spectra
        Type: general
      – SubjectFull: Liquids
        Type: general
      – SubjectFull: Isomerism
        Type: general
      – SubjectFull: Ethanol
        Type: general
      – SubjectFull: Gases
        Type: general
      – SubjectFull: Solvents
        Type: general
    Titles:
      – TitleFull: Computer‐aided simulation of infrared spectra of ethanol conformations in gas, liquid and in CCl4 solution.
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            NameFull: Katsyuba, Sergey A.
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            NameFull: Gerasimova, Tatiana P.
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            NameFull: Spicher, Sebastian
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            NameFull: Bohle, Fabian
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            NameFull: Grimme, Stefan
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            – D: 05
              M: 02
              Text: 2/5/2022
              Type: published
              Y: 2022
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              Value: 43
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