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Spectroscopic (FT-IR, FT-Raman, 1H- and 13C-NMR), Theoretical and Microbiological Study of trans o-Coumaric Acid and Alkali Metal o-Coumarates

1
Division of Chemistry, Bialystok University of Technology, Wiejska 45E, Bialystok 15-351, Poland
2
Institute of Nuclear Chemistry and Technology, 16 Dorodna St., Warsaw 03-195, Poland
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Author to whom correspondence should be addressed.
Academic Editor: Derek J. McPhee
Molecules 2015, 20(2), 3146-3169; https://doi.org/10.3390/molecules20023146
Received: 20 October 2014 / Revised: 29 December 2014 / Accepted: 19 January 2015 / Published: 13 February 2015
(This article belongs to the Section Molecular Diversity)
This work is a continuation of research on a correlation between the molecular structure and electronic charge distribution of phenolic compounds and their biological activity. The influence of lithium, sodium, potassium, rubidium and cesium cations on the electronic system of trans o-coumaric (2-hydroxy-cinnamic) acid was studied. We investigated the relationship between the molecular structure of the tested compounds and their antimicrobial activity. Complementary molecular spectroscopic techniques such as infrared (FT-IR), Raman (FT-Raman), ultraviolet-visible (UV-VIS) and nuclear magnetic resonance (1H- and 13C-NMR) were applied. Structures of the molecules were optimized and their structural characteristics were calculated by the density functional theory (DFT) using the B3LYP method with 6-311++G** as a basis set. Geometric and magnetic aromaticity indices, atomic charges, dipole moments and energies were also calculated. Theoretical parameters were compared to the experimental characteristics of investigated compounds. Correlations between certain vibrational bands and some metal parameters, such as electronegativity, ionization energy, atomic and ionic radius, were found. The microbial activity of studied compounds was tested against Escherichia coli, Bacillus subtilis, Pseudomonas aeruginosa, Staphylococcus aureus, Proteus vulgaris and Candida albicans. View Full-Text
Keywords: 2-hydroxycinnamic acid; alkali metal o-coumarates; FT-IR; FT-Raman; NMR; antimicrobial activity 2-hydroxycinnamic acid; alkali metal o-coumarates; FT-IR; FT-Raman; NMR; antimicrobial activity
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Kowczyk-Sadowy, M.; Świsłocka, R.; Lewandowska, H.; Piekut, J.; Lewandowski, W. Spectroscopic (FT-IR, FT-Raman, 1H- and 13C-NMR), Theoretical and Microbiological Study of trans o-Coumaric Acid and Alkali Metal o-Coumarates. Molecules 2015, 20, 3146-3169.

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