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Spectroscopic characteristic (FT-IR, FT-Raman, UV, 1H and 13C NMR), theoretical calculations and biological activity of alkali metal homovanillates.

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Title: Spectroscopic characteristic (FT-IR, FT-Raman, UV, 1H and 13C NMR), theoretical calculations and biological activity of alkali metal homovanillates.
Authors: Samsonowicz, M.1 m.samsonowicz@pb.edu.pl, Kowczyk-Sadowy, M.1, Piekut, J.1, Regulska, E.1, Lewandowski, W.1
Source: Journal of Molecular Structure. Apr2016, Vol. 1109, p1-12. 12p.
Subjects: Spectrum analysis, Fourier transform infrared spectroscopy, Ultraviolet radiation, Nuclear magnetic resonance, Alkali metal analysis, Molecular structure
Abstract: The structural and vibrational properties of lithium, sodium, potassium, rubidium and cesium homovanillates were investigated in this paper. Supplementary molecular spectroscopic methods such as: FT-IR, FT-Raman in the solid phase, UV and NMR were applied. The geometrical parameters and energies were obtained from density functional theory (DFT) B3LYP method with 6-311++G** basis set calculations. The geometry of the molecule was fully optimized, vibrational spectra were calculated and fundamental vibrations were assigned. Geometric and magnetic aromaticity indices, atomic charges, dipole moments, HOMO and LUMO energies were also calculated. The microbial activity of investigated compounds was tested against Bacillus subtilis (BS) , Pseudomonas aeruginosa (PA), Escherichia coli (EC), Staphylococcus aureus (SA) and Candida albicans (CA). The relationship between the molecular structure of tested compounds and their antimicrobial activity was studied. The principal component analysis (PCA) was applied in order to attempt to distinguish the biological activities of these compounds according to selected band wavenumbers. Obtained data show that the FT-IR spectra can be a rapid and reliable analytical tool and a good source of information for the quantitative analysis of the relationship between the molecular structure of the compound and its biological activity. [ABSTRACT FROM AUTHOR]
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: 112674787
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PubTypeId: academicJournal
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  Data: Spectroscopic characteristic (FT-IR, FT-Raman, UV, 1H and 13C NMR), theoretical calculations and biological activity of alkali metal homovanillates.
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  Data: <searchLink fieldCode="AR" term="%22Samsonowicz%2C+M%2E%22">Samsonowicz, M.</searchLink><relatesTo>1</relatesTo><i> m.samsonowicz@pb.edu.pl</i><br /><searchLink fieldCode="AR" term="%22Kowczyk-Sadowy%2C+M%2E%22">Kowczyk-Sadowy, M.</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Piekut%2C+J%2E%22">Piekut, J.</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><relatesTo>1</relatesTo>
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Molecular+Structure%22">Journal of Molecular Structure</searchLink>. Apr2016, Vol. 1109, p1-12. 12p.
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  Data: <searchLink fieldCode="DE" term="%22Spectrum+analysis%22">Spectrum analysis</searchLink><br /><searchLink fieldCode="DE" term="%22Fourier+transform+infrared+spectroscopy%22">Fourier transform infrared spectroscopy</searchLink><br /><searchLink fieldCode="DE" term="%22Ultraviolet+radiation%22">Ultraviolet radiation</searchLink><br /><searchLink fieldCode="DE" term="%22Nuclear+magnetic+resonance%22">Nuclear magnetic resonance</searchLink><br /><searchLink fieldCode="DE" term="%22Alkali+metal+analysis%22">Alkali metal analysis</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+structure%22">Molecular structure</searchLink>
– Name: Abstract
  Label: Abstract
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  Data: The structural and vibrational properties of lithium, sodium, potassium, rubidium and cesium homovanillates were investigated in this paper. Supplementary molecular spectroscopic methods such as: FT-IR, FT-Raman in the solid phase, UV and NMR were applied. The geometrical parameters and energies were obtained from density functional theory (DFT) B3LYP method with 6-311++G** basis set calculations. The geometry of the molecule was fully optimized, vibrational spectra were calculated and fundamental vibrations were assigned. Geometric and magnetic aromaticity indices, atomic charges, dipole moments, HOMO and LUMO energies were also calculated. The microbial activity of investigated compounds was tested against Bacillus subtilis (BS) , Pseudomonas aeruginosa (PA), Escherichia coli (EC), Staphylococcus aureus (SA) and Candida albicans (CA). The relationship between the molecular structure of tested compounds and their antimicrobial activity was studied. The principal component analysis (PCA) was applied in order to attempt to distinguish the biological activities of these compounds according to selected band wavenumbers. Obtained data show that the FT-IR spectra can be a rapid and reliable analytical tool and a good source of information for the quantitative analysis of the relationship between the molecular structure of the compound and its biological activity. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
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  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.2015.12.062
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        Text: English
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      – SubjectFull: Spectrum analysis
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      – SubjectFull: Fourier transform infrared spectroscopy
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      – SubjectFull: Ultraviolet radiation
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      – SubjectFull: Nuclear magnetic resonance
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      – SubjectFull: Alkali metal analysis
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      – SubjectFull: Molecular structure
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      – TitleFull: Spectroscopic characteristic (FT-IR, FT-Raman, UV, 1H and 13C NMR), theoretical calculations and biological activity of alkali metal homovanillates.
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              Text: Apr2016
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