title: Spectroscopic (FT-IR, FT-Raman, 1H- and 13C-NMR), theoretical and microbiological study of trans o-coumaric acid and alkali metal o-coumarates.
abstract: 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.
authors.affiliation: Division of Chemistry, Bialystok University of Technology, Wiejska 45E, Bialystok 15-351, Poland. m.kowczyk@pb.edu.pl.
authors.forename: Małgorzata
authors.initials: M
authors.lastname: Kowczyk-Sadowy
authors.affiliation: Division of Chemistry, Bialystok University of Technology, Wiejska 45E, Bialystok 15-351, Poland. r.swislocka@pb.edu.pl.
authors.forename: Renata
authors.initials: R
authors.lastname: Świsłocka
authors.affiliation: Institute of Nuclear Chemistry and Technology, 16 Dorodna St., Warsaw 03-195, Poland. h.lewandowska@ichtj.waw.pl.
authors.forename: Hanna
authors.initials: H
authors.lastname: Lewandowska
authors.affiliation: Division of Chemistry, Bialystok University of Technology, Wiejska 45E, Bialystok 15-351, Poland. j.piekut@pb.edu.pl.
authors.forename: Jolanta
authors.initials: J
authors.lastname: Piekut
authors.affiliation: Division of Chemistry, Bialystok University of Technology, Wiejska 45E, Bialystok 15-351, Poland. w-lewando@wp.pl.
authors.forename: Włodzimierz
authors.initials: W
authors.lastname: Lewandowski
mesh_terms: D000890:Anti-Infective Agents / Q000737:chemistry / Q000494:pharmacology; D001419:Bacteria / Q000254:growth & development*; D002176:Candida albicans / Q000254:growth & development*; D003373:Coumaric Acids / Q000737:chemistry / Q000494:pharmacology; D015394:Molecular Structure; D013057:Spectrum Analysis
chemical_list: D000890:Anti-Infective Agents; D003373:Coumaric Acids