title: Molecular structure and spectroscopic analysis of homovanillic acid and its sodium salt--NMR, FT-IR and DFT studies.
abstract: The estimation of the electronic charge distribution in metal complex or salt allows to predict what kind of deformation of the electronic system of ligand would undergo during complexation. It also permits to make more precise interpretation of mechanism by which metals affect the biochemical properties of ligands. Theinfluence ofsodium cation on the electronic system of homovanillic acid was studied in this paper. Optimized geometrical structures of studied compounds were calculated by B3LYP/6-311++G(**) method. Mulliken, MK and ChelpG atomic charges were analyzed. The theoretical NMR and IR spectra were obtained. (1)H and (13)C NMR as well as FT-IR and FT-Raman spectra of studied compounds were also recorded and analyzed. The calculated parameters are compared with experimental characteristics of these molecules.
authors.affiliation: Bialystok University of Technology, Division of Chemistry, Zamenhofa 29, 15-435 Bialystok, Poland. Electronic address: m.samsonowicz@pb.edu.pl.
authors.forename: M
authors.initials: M
authors.lastname: Samsonowicz
authors.forename: M
authors.initials: M
authors.lastname: Kowczyk-Sadowy
authors.forename: E
authors.initials: E
authors.lastname: Regulska
authors.forename: W
authors.initials: W
authors.lastname: Lewandowski
mesh_terms: D006719:Homovanillic Acid / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D011789:Quantum Theory; D012492:Salts / Q000737:chemistry; D012964:Sodium / Q000737:chemistry; D017550:Spectroscopy, Fourier Transform Infrared
chemical_list: D012492:Salts; D012964:Sodium; D006719:Homovanillic Acid
keywords: 4-Hydroxy-3-methoxyphenylacetic acid; DTF; IR; NMR; Raman; Sodium homovanillate