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The study on molecular structure and microbiological activity of alkali metal 3-hydroxyphenylycetates.

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Title: The study on molecular structure and microbiological activity of alkali metal 3-hydroxyphenylycetates.
Authors: Samsonowicz, M.1 m.samsonowicz@pb.edu.pl, Regulska, E.1, Kowczyk-Sadowy, M.2, Butarewicz, A.3, Lewandowski, W.1
Source: Journal of Molecular Structure. Oct2017, Vol. 1146, p755-765. 11p.
Subjects: Chemicals, Molecular structure, Density functional theory, Dipole moments, Chemical shift (Nuclear magnetic resonance), Vibrational spectra, Microbiology
Abstract: The biological activity of chemical compounds depends on their molecular structure. In this paper molecular structure of 3-hydroxyphenylacetates in comparison to 3-hydroxyphenylacetic acid was studied. FT-IR, FT-Raman and NMR spectroscopy and density functional theory (DFT) calculations was used. The B3LYP/6-311++G(d,p) hybrid functional method was used to calculate optimized geometrical structures of studied compounds. The Mulliken, APT, MK, ChelpG and NBO atomic charges as well as dipole moment and energy values were calculated. Theoretical chemical shifts in NMR spectra and the wavenumbers and intensities of the bands in vibrational spectra were analyzed. Calculated parameters were compared to experimental characteristic of studied compounds. Microbiological analysis of studied compounds was performed relative to: Bacillus subtilis, Pseudomonas aeruginosa, Escherichia coli and Klebsiella oxytoca . The relationship between spectroscopic and structure parameters of studied compounds in regard to their activity was analyzed. [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: 124248173
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  Data: The study on molecular structure and microbiological activity of alkali metal 3-hydroxyphenylycetates.
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Molecular+Structure%22">Journal of Molecular Structure</searchLink>. Oct2017, Vol. 1146, p755-765. 11p.
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  Data: <searchLink fieldCode="DE" term="%22Chemicals%22">Chemicals</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+structure%22">Molecular structure</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Dipole+moments%22">Dipole moments</searchLink><br /><searchLink fieldCode="DE" term="%22Chemical+shift+%28Nuclear+magnetic+resonance%29%22">Chemical shift (Nuclear magnetic resonance)</searchLink><br /><searchLink fieldCode="DE" term="%22Vibrational+spectra%22">Vibrational spectra</searchLink><br /><searchLink fieldCode="DE" term="%22Microbiology%22">Microbiology</searchLink>
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  Data: The biological activity of chemical compounds depends on their molecular structure. In this paper molecular structure of 3-hydroxyphenylacetates in comparison to 3-hydroxyphenylacetic acid was studied. FT-IR, FT-Raman and NMR spectroscopy and density functional theory (DFT) calculations was used. The B3LYP/6-311++G(d,p) hybrid functional method was used to calculate optimized geometrical structures of studied compounds. The Mulliken, APT, MK, ChelpG and NBO atomic charges as well as dipole moment and energy values were calculated. Theoretical chemical shifts in NMR spectra and the wavenumbers and intensities of the bands in vibrational spectra were analyzed. Calculated parameters were compared to experimental characteristic of studied compounds. Microbiological analysis of studied compounds was performed relative to: Bacillus subtilis, Pseudomonas aeruginosa, Escherichia coli and Klebsiella oxytoca . The relationship between spectroscopic and structure parameters of studied compounds in regard to their activity was analyzed. [ABSTRACT FROM AUTHOR]
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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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RecordInfo BibRecord:
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      – Type: doi
        Value: 10.1016/j.molstruc.2017.06.052
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      – Code: eng
        Text: English
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        PageCount: 11
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        Type: general
      – SubjectFull: Molecular structure
        Type: general
      – SubjectFull: Density functional theory
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      – SubjectFull: Dipole moments
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      – SubjectFull: Chemical shift (Nuclear magnetic resonance)
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      – SubjectFull: Vibrational spectra
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      – SubjectFull: Microbiology
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      – TitleFull: The study on molecular structure and microbiological activity of alkali metal 3-hydroxyphenylycetates.
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              Text: Oct2017
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              Y: 2017
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