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Experimental and theoretical study of molecular structure of beryllium, magnesium, calcium, strontium and barium 4-nitrobenzoates

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Title: Experimental and theoretical study of molecular structure of beryllium, magnesium, calcium, strontium and barium 4-nitrobenzoates
Authors: Samsonowicz, M. m.samsonowicz@pb.edu.pl, Regulska, E.1, Świsłocka, R.1, Lewandowski, W.1
Source: Spectrochimica Acta Part A: Molecular & Biomolecular Spectroscopy. Feb2013, Vol. 103, p456-466. 11p.
Subjects: Molecular structure, Alkaline earth ions, Organobarium compounds, Electronic systems, Nitrobenzoic acid, Vibrational spectra
Abstract: Abstract: The influence of alkaline earth metal ions on the electronic system of 4-nitrobenzoic acid was studied in this paper. The vibrational (FT-IR) and NMR (1H and 13C) spectra were recorded for 4-nitrobenzoic acid (4-nba) and its salts (4-nb). The assignment of vibrational spectra was done. Some shifts of band wavenumbers in alkaline earth metal 4-nitrobenzoates spectra were observed in the series from magnesium to barium salts. Good correlations between wavenumbers of the vibrational bands in the IR spectra of studied salts and ionic potential, electronegativity, inverse of atomic mass, ionic radius and ionization energy of studied metals were found. The regular changes in the chemical shifts of protons (1H NMR) and carbons (13C NMR) in the series of studied salts were also observed. Optimized geometrical structures of studied compounds were calculated by B3LYP method using 6-311++G** as well as LANL2DZ basis sets. Theoretical wavenumbers and intensities in IR and chemical shifts in NMR spectra were also obtained. The calculated parameters were compared with experimental data of studied compounds. [Copyright &y& Elsevier]
Copyright of Spectrochimica Acta Part A: Molecular & Biomolecular Spectroscopy 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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Header DbId: egs
DbLabel: Engineering Source
An: 85022365
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
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  Data: Experimental and theoretical study of molecular structure of beryllium, magnesium, calcium, strontium and barium 4-nitrobenzoates
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  Data: <searchLink fieldCode="AR" term="%22Samsonowicz%2C+M%2E%22">Samsonowicz, M.</searchLink><i> m.samsonowicz@pb.edu.pl</i><br /><searchLink fieldCode="AR" term="%22Regulska%2C+E%2E%22">Regulska, E.</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><relatesTo>1</relatesTo>
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  Data: <searchLink fieldCode="DE" term="%22Molecular+structure%22">Molecular structure</searchLink><br /><searchLink fieldCode="DE" term="%22Alkaline+earth+ions%22">Alkaline earth ions</searchLink><br /><searchLink fieldCode="DE" term="%22Organobarium+compounds%22">Organobarium compounds</searchLink><br /><searchLink fieldCode="DE" term="%22Electronic+systems%22">Electronic systems</searchLink><br /><searchLink fieldCode="DE" term="%22Nitrobenzoic+acid%22">Nitrobenzoic acid</searchLink><br /><searchLink fieldCode="DE" term="%22Vibrational+spectra%22">Vibrational spectra</searchLink>
– Name: Abstract
  Label: Abstract
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  Data: Abstract: The influence of alkaline earth metal ions on the electronic system of 4-nitrobenzoic acid was studied in this paper. The vibrational (FT-IR) and NMR (1H and 13C) spectra were recorded for 4-nitrobenzoic acid (4-nba) and its salts (4-nb). The assignment of vibrational spectra was done. Some shifts of band wavenumbers in alkaline earth metal 4-nitrobenzoates spectra were observed in the series from magnesium to barium salts. Good correlations between wavenumbers of the vibrational bands in the IR spectra of studied salts and ionic potential, electronegativity, inverse of atomic mass, ionic radius and ionization energy of studied metals were found. The regular changes in the chemical shifts of protons (1H NMR) and carbons (13C NMR) in the series of studied salts were also observed. Optimized geometrical structures of studied compounds were calculated by B3LYP method using 6-311++G** as well as LANL2DZ basis sets. Theoretical wavenumbers and intensities in IR and chemical shifts in NMR spectra were also obtained. The calculated parameters were compared with experimental data of studied compounds. [Copyright &y& Elsevier]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Spectrochimica Acta Part A: Molecular & Biomolecular Spectroscopy 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.saa.2012.11.073
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        Text: English
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        Type: general
      – SubjectFull: Alkaline earth ions
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      – SubjectFull: Organobarium compounds
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      – SubjectFull: Electronic systems
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      – SubjectFull: Nitrobenzoic acid
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      – SubjectFull: Vibrational spectra
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