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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]
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Database: Engineering Source
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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]
ISSN:00222860
DOI:10.1016/j.molstruc.2017.06.052