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Theoretical and experimental study of alkali metal o-, m- and p-aminobenzoates in comparison with nitrobenzoates

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Title: Theoretical and experimental study of alkali metal o-, m- and p-aminobenzoates in comparison with nitrobenzoates
Authors: Regulska, E.1, Samsonowicz, M.1, Świsłocka, R.1, Lewandowski, W. w-lewando@wp.pl
Source: Journal of Molecular Structure. Nov2009, Vol. 936 Issue 1-3, p162-170. 9p.
Subjects: Alkali metals, Benzoates, Fourier transform infrared spectroscopy, Comparative studies, Amino group, Molecular structure, Organic synthesis, Nuclear magnetic resonance spectroscopy
Abstract: Abstract: The influence of position of amino group on the electronic charge distribution in the carboxylic group as well as the effect of alkali metals on molecular structure of the o-, m-, p-aminobenzoates (AB) was estimated. Optimized geometrical structures were calculated at the B3LYP/6-311++G∗∗ level. Theoretical and experimental FT-IR, FT-Raman and NMR spectra of the title compounds were recorded and analyzed. The calculated parameters were compared with experimental characteristics of these molecules. The chemical shifts from 1H and 13C NMR spectra as well as the wavenumbers and intensities of selected bands from IR and Raman spectra of o-, m- and p-aminobenzoates were analyzed in comparison with the spectra of aminobenzoic acids and alkali metal nitrobenzoates. [Copyright &y& Elsevier]
Copyright of Journal of Molecular Structure is the property of Elsevier B.V. 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: 44263199
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PubTypeId: academicJournal
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  Data: Theoretical and experimental study of alkali metal o-, m- and p-aminobenzoates in comparison with nitrobenzoates
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  Data: <searchLink fieldCode="AR" term="%22Regulska%2C+E%2E%22">Regulska, E.</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Samsonowicz%2C+M%2E%22">Samsonowicz, M.</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Świsłocka%2C+R%2E%22">Świsłocka, R.</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Lewandowski%2C+W%2E%22">Lewandowski, W.</searchLink><i> w-lewando@wp.pl</i>
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Molecular+Structure%22">Journal of Molecular Structure</searchLink>. Nov2009, Vol. 936 Issue 1-3, p162-170. 9p.
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  Data: <searchLink fieldCode="DE" term="%22Alkali+metals%22">Alkali metals</searchLink><br /><searchLink fieldCode="DE" term="%22Benzoates%22">Benzoates</searchLink><br /><searchLink fieldCode="DE" term="%22Fourier+transform+infrared+spectroscopy%22">Fourier transform infrared spectroscopy</searchLink><br /><searchLink fieldCode="DE" term="%22Comparative+studies%22">Comparative studies</searchLink><br /><searchLink fieldCode="DE" term="%22Amino+group%22">Amino group</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+structure%22">Molecular structure</searchLink><br /><searchLink fieldCode="DE" term="%22Organic+synthesis%22">Organic synthesis</searchLink><br /><searchLink fieldCode="DE" term="%22Nuclear+magnetic+resonance+spectroscopy%22">Nuclear magnetic resonance spectroscopy</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: Abstract: The influence of position of amino group on the electronic charge distribution in the carboxylic group as well as the effect of alkali metals on molecular structure of the o-, m-, p-aminobenzoates (AB) was estimated. Optimized geometrical structures were calculated at the B3LYP/6-311++G∗∗ level. Theoretical and experimental FT-IR, FT-Raman and NMR spectra of the title compounds were recorded and analyzed. The calculated parameters were compared with experimental characteristics of these molecules. The chemical shifts from 1H and 13C NMR spectra as well as the wavenumbers and intensities of selected bands from IR and Raman spectra of o-, m- and p-aminobenzoates were analyzed in comparison with the spectra of aminobenzoic acids and alkali metal nitrobenzoates. [Copyright &y& Elsevier]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Journal of Molecular Structure is the property of Elsevier B.V. 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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      – Type: doi
        Value: 10.1016/j.molstruc.2009.07.033
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      – Code: eng
        Text: English
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        PageCount: 9
        StartPage: 162
    Subjects:
      – SubjectFull: Alkali metals
        Type: general
      – SubjectFull: Benzoates
        Type: general
      – SubjectFull: Fourier transform infrared spectroscopy
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      – SubjectFull: Comparative studies
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      – SubjectFull: Amino group
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      – SubjectFull: Molecular structure
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      – SubjectFull: Organic synthesis
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      – SubjectFull: Nuclear magnetic resonance spectroscopy
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      – TitleFull: Theoretical and experimental study of alkali metal o-, m- and p-aminobenzoates in comparison with nitrobenzoates
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              Text: Nov2009
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