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Microwave spectrum and structure of a glyoxylic acid – formic acid complex☆.

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Title: Microwave spectrum and structure of a glyoxylic acid – formic acid complex☆.
Authors: Daly, Adam M.1 (AUTHOR), Kukolich, Stephen G.1 (AUTHOR) kukolich@arizona.edu
Source: Journal of Molecular Spectroscopy. May2023, Vol. 395, pN.PAG-N.PAG. 1p.
Subjects: Formic acid, Binding energy, Acids, Fourier transforms, Hydrogen bonding, Dimers
Abstract: [Display omitted] • The first microwave spectra are reported for a second isomer of the glyoxylic acid - formic acid complex. • Extensive high level calculations are reported and compared for 3 structures. • Calculated rotational constants agree well with the experimental values. • An analysis of energies and binding energies for 3 glyoxylic acid - formic acid complexes is given. The microwave spectrum of a second doubly hydrogen-bonded glyoxylic acid - formic acid hydrogen-bonded complex was measured in the 6–12 GHz frequency range using two Flygare-Balle type pulsed beam Fourier transform microwave (FTMW) spectrometers. The rotational constants were determined to have the following values: A = 4113.081(4), B = 1026.9957(5), and C = 822.9584(6) MHz. The doubly hydrogen bonded structures and rotational constants were calculated for the lowest energy dimers of glyoxylic acid - formic acid using DFT and MP2 calculations with various basis sets. M11/ def2QZVPP calculations for the third lowest energy dimer yielded rotational constants of A = 4248.7, C = 1031.4, and C = 829.9 MHz, in good agreement with experimental values. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Molecular Spectroscopy is the property of Academic Press Inc. 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.)
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DbLabel: Engineering Source
An: 169814905
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  Data: Microwave spectrum and structure of a glyoxylic acid – formic acid complex☆.
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  Data: <searchLink fieldCode="AR" term="%22Daly%2C+Adam+M%2E%22">Daly, Adam M.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Kukolich%2C+Stephen+G%2E%22">Kukolich, Stephen G.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> kukolich@arizona.edu</i>
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Molecular+Spectroscopy%22">Journal of Molecular Spectroscopy</searchLink>. May2023, Vol. 395, pN.PAG-N.PAG. 1p.
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  Data: <searchLink fieldCode="DE" term="%22Formic+acid%22">Formic acid</searchLink><br /><searchLink fieldCode="DE" term="%22Binding+energy%22">Binding energy</searchLink><br /><searchLink fieldCode="DE" term="%22Acids%22">Acids</searchLink><br /><searchLink fieldCode="DE" term="%22Fourier+transforms%22">Fourier transforms</searchLink><br /><searchLink fieldCode="DE" term="%22Hydrogen+bonding%22">Hydrogen bonding</searchLink><br /><searchLink fieldCode="DE" term="%22Dimers%22">Dimers</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: [Display omitted] • The first microwave spectra are reported for a second isomer of the glyoxylic acid - formic acid complex. • Extensive high level calculations are reported and compared for 3 structures. • Calculated rotational constants agree well with the experimental values. • An analysis of energies and binding energies for 3 glyoxylic acid - formic acid complexes is given. The microwave spectrum of a second doubly hydrogen-bonded glyoxylic acid - formic acid hydrogen-bonded complex was measured in the 6–12 GHz frequency range using two Flygare-Balle type pulsed beam Fourier transform microwave (FTMW) spectrometers. The rotational constants were determined to have the following values: A = 4113.081(4), B = 1026.9957(5), and C = 822.9584(6) MHz. The doubly hydrogen bonded structures and rotational constants were calculated for the lowest energy dimers of glyoxylic acid - formic acid using DFT and MP2 calculations with various basis sets. M11/ def2QZVPP calculations for the third lowest energy dimer yielded rotational constants of A = 4248.7, C = 1031.4, and C = 829.9 MHz, in good agreement with experimental values. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Journal of Molecular Spectroscopy is the property of Academic Press Inc. 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: 10.1016/j.jms.2023.111808
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      – Code: eng
        Text: English
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      Pagination:
        PageCount: 1
        StartPage: N.PAG
    Subjects:
      – SubjectFull: Formic acid
        Type: general
      – SubjectFull: Binding energy
        Type: general
      – SubjectFull: Acids
        Type: general
      – SubjectFull: Fourier transforms
        Type: general
      – SubjectFull: Hydrogen bonding
        Type: general
      – SubjectFull: Dimers
        Type: general
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      – TitleFull: Microwave spectrum and structure of a glyoxylic acid – formic acid complex☆.
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            NameFull: Daly, Adam M.
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            NameFull: Kukolich, Stephen G.
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            – D: 01
              M: 05
              Text: May2023
              Type: published
              Y: 2023
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              Value: 395
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            – TitleFull: Journal of Molecular Spectroscopy
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