Spectroscopic (FT-IR, FT-Raman, 1H and 13C NMR) and theoretical studies of p-coumaric acid and alkali metal p-coumarates. Issue 1 (2012)

• Record Type: Journal Article
• Authors: Świsłocka Świsłocka, Renata Renata; Kowczyk-Sadowy Kowczyk-Sadowy, Małgorzata Małgorzata; Kalinowska Kalinowska, Monika Monika; Lewandowski Lewandowski, Włodzimierz Włodzimierz
• Is Part Of: Spectroscopy. Volume 27:Issue 1(2012)
• Page Start: 35
• Page End: 48
• Publication Date: 2012
• Subjects: p-Coumaric acid -- alkali metal p-coumarates -- IR -- Raman -- NMR spectra
• DOI: 10.3233/SPE-2012-0568
• Languages: English
• ISSNs: 0712-4813

Abstract

Abstract : The evaluation of the electronic charge distribution in metal complexes enables more precise interpretation of mechanism by which particular metal ions affect biochemical properties of ligands [J. Inorg. Biochem. 99 (2005), 1407–1423, J. Mol. Struct. 919 (2009), 284–289]. In this paper we investigated the influence of alkali metal cations (lithium, sodium, potassium, rubidium and cesium) on the electronic structure of p -coumaric acid ( p -CA). It allowed to observe the systematic changes in the spectra of investigated complexes depending on the position of the element in the periodic table. p -Coumaric acid is a derivative of cinnamic acid that occurs in several plant species. Li, Na, K, Rb and Cs p -coumarates were synthesized and the experimental and theoretical FT-IR, FT-Raman, 1 H and 13 C NMR spectra of p -coumaric acid and its salts were registered and analyzed. The structures, atomic charges, infrared and NMR spectra of p -coumaric acid and Li, Na, K salts were calculated by B3LYP/6-311++G ** method.