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Molecular structure of 4-aminobenzoic acid salts with alkali metals

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Title: Molecular structure of 4-aminobenzoic acid salts with alkali metals
Authors: Świsłocka, R.1, Samsonowicz, M.1, Regulska, E.1, Lewandowski, W. w-lewando@wp.pl
Source: Journal of Molecular Structure. Jul2006, Vol. 792-793, p227-238. 12p.
Subjects: Molecular structure, Aminobenzoic acids, Alkali metals, Fourier transform infrared spectroscopy
Abstract: Abstract: The influence of lithium, sodium, potassium, rubidium and cesium on the electronic system of the 4-aminobenzoic acid was studied. The vibrational (FT-IR, FT-Raman) and NMR (1H and 13C) spectra for 4-aminobenzoic acid and its alkali metal salts were recorded. The assignment of vibrational spectra was done. Characteristic shifts of bands and the changes in intensities of bands along the metal series were observed. The changes of chemical shifts of protons (1H NMR) and carbons (13C NMR) in the series of studied alkali metals 4-aminobenzoates were observed too. Optimized geometrical structures of studied compounds were calculated by HF, B3PW91, B3LYP methods using 6-311++G** basis set. Geometric aromaticity indices, dipole moments and energies were also calculated. The theoretical wavenumbers and intensities of IR and Raman spectra were obtained. The calculated parameters were compared to experimental characteristic of studied compounds. [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.)
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DbLabel: Engineering Source
An: 21444760
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  Data: Molecular structure of 4-aminobenzoic acid salts with alkali metals
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  Data: <searchLink fieldCode="AR" term="%22Świsłocka%2C+R%2E%22">Świsłocka, R.</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="%22Regulska%2C+E%2E%22">Regulska, E.</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>. Jul2006, Vol. 792-793, p227-238. 12p.
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  Data: <searchLink fieldCode="DE" term="%22Molecular+structure%22">Molecular structure</searchLink><br /><searchLink fieldCode="DE" term="%22Aminobenzoic+acids%22">Aminobenzoic acids</searchLink><br /><searchLink fieldCode="DE" term="%22Alkali+metals%22">Alkali metals</searchLink><br /><searchLink fieldCode="DE" term="%22Fourier+transform+infrared+spectroscopy%22">Fourier transform infrared spectroscopy</searchLink>
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  Label: Abstract
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  Data: Abstract: The influence of lithium, sodium, potassium, rubidium and cesium on the electronic system of the 4-aminobenzoic acid was studied. The vibrational (FT-IR, FT-Raman) and NMR (1H and 13C) spectra for 4-aminobenzoic acid and its alkali metal salts were recorded. The assignment of vibrational spectra was done. Characteristic shifts of bands and the changes in intensities of bands along the metal series were observed. The changes of chemical shifts of protons (1H NMR) and carbons (13C NMR) in the series of studied alkali metals 4-aminobenzoates were observed too. Optimized geometrical structures of studied compounds were calculated by HF, B3PW91, B3LYP methods using 6-311++G** basis set. Geometric aromaticity indices, dipole moments and energies were also calculated. The theoretical wavenumbers and intensities of IR and Raman spectra were obtained. The calculated parameters were compared to experimental characteristic of studied compounds. [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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        Value: 10.1016/j.molstruc.2005.10.060
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      – Code: eng
        Text: English
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        PageCount: 12
        StartPage: 227
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      – SubjectFull: Molecular structure
        Type: general
      – SubjectFull: Aminobenzoic acids
        Type: general
      – SubjectFull: Alkali metals
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      – SubjectFull: Fourier transform infrared spectroscopy
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              Text: Jul2006
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              Y: 2006
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