Spectroscopic (FT-IR, FT-Raman, UV absorption, 1H and 13C NMR) and theoretical (in B3LYP/6-311++G** level) studies on alkali metal salts of caffeic acid.

摘要: The effect of some metals on the electronic system benzoic and nicotinic acids has recently been investigated by IR, Raman UV spectroscopy [1-3]. Benzoic are regarded model systems representing a wide group aromatic ligands which incorporated into enzymes. In this work FT-IR (in solid state in solution), FT-Raman, absorption (1)H (13)C NMR spectra caffeic acid (3,4-dihydroxycinnamic acid) its salts with lithium, sodium, potassium, rubidium caesium were registered, assigned analyzed. alkali was discussed. Studies differences number position bands from Raman, chemical shifts allowed to conclude distribution charge molecules, delocalization energy π electrons reactivity metal complexes. Optimized geometrical structures studied compounds calculated B3LYP method using 6-311++G** basis set. Bond lengths, angles dipole moments for optimized potassium caffeinates also calculated. theoretical wavenumbers intensities IR obtained. parameters compared experimental characteristics compounds. Microbial activity tested against Escherichia coli, Pseudomonas aeruginosa, Staphylococcus aureus Proteus vulgaris.