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Theoretical and experimental IR, Raman and NMR spectra in studying the electronic structure of 2-nitrobenzoates

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Title: Theoretical and experimental IR, Raman and NMR spectra in studying the electronic structure of 2-nitrobenzoates
Authors: Świsłocka, R.1, Samsonowicz, M.1, Regulska, E.1, Lewandowski, W. wlewando@pb.edu.pl
Source: Journal of Molecular Structure. May2007, Vol. 834-836, p389-398. 10p.
Subjects: Spectrum analysis, Electronic systems, Electronic structure, Physical & theoretical chemistry
Abstract: Abstract: The influence of lithium, sodium, potassium, rubidium and cesium on the electronic system of the 2-nitrobenzoic acid (2-NBA) was studied. Optimized geometrical structures of studied compounds were calculated by HF, B3PW91, B3LYP methods using 6-311++G∗∗ basis set. The theoretical IR and NMR spectra were obtained. The vibrational (FT-IR, FT-Raman) and NMR (1H and 13C) spectra for 2-nitrobenzoic acid salts of alkali metals were also recorded. The assignment of vibrational spectra was done. Characteristic shifts of band wavenumbers and changes in band intensities along the metal series were observed. Good correlation between the wavenumbers of the vibrational bands in the IR and Raman spectra for 2-nitrobenzoates (2-NB) and ionic potential, electronegativity, atomic mass and affinity of metals were found. The chemical shifts of protons and carbons (1H, 13C NMR) in the series of studied alkali metal 2-nitrobenzoates were observed too. 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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  Data: Theoretical and experimental IR, Raman and NMR spectra in studying the electronic structure of 2-nitrobenzoates
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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> wlewando@pb.edu.pl</i>
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Molecular+Structure%22">Journal of Molecular Structure</searchLink>. May2007, Vol. 834-836, p389-398. 10p.
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  Data: <searchLink fieldCode="DE" term="%22Spectrum+analysis%22">Spectrum analysis</searchLink><br /><searchLink fieldCode="DE" term="%22Electronic+systems%22">Electronic systems</searchLink><br /><searchLink fieldCode="DE" term="%22Electronic+structure%22">Electronic structure</searchLink><br /><searchLink fieldCode="DE" term="%22Physical+%26+theoretical+chemistry%22">Physical & theoretical chemistry</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: Abstract: The influence of lithium, sodium, potassium, rubidium and cesium on the electronic system of the 2-nitrobenzoic acid (2-NBA) was studied. Optimized geometrical structures of studied compounds were calculated by HF, B3PW91, B3LYP methods using 6-311++G∗∗ basis set. The theoretical IR and NMR spectra were obtained. The vibrational (FT-IR, FT-Raman) and NMR (1H and 13C) spectra for 2-nitrobenzoic acid salts of alkali metals were also recorded. The assignment of vibrational spectra was done. Characteristic shifts of band wavenumbers and changes in band intensities along the metal series were observed. Good correlation between the wavenumbers of the vibrational bands in the IR and Raman spectra for 2-nitrobenzoates (2-NB) and ionic potential, electronegativity, atomic mass and affinity of metals were found. The chemical shifts of protons and carbons (1H, 13C NMR) in the series of studied alkali metal 2-nitrobenzoates were observed too. 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.2006.11.044
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              Text: May2007
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