Molecular structure and spectroscopic analysis of homovanillic acid and its sodium salt - NMR, FT-IR and DFT studies

被引：17

作者：

Samsonowicz, M. ^{[1
]}

Kowczyk-Sadowy, M. ^{[1
]}

Regulska, E. ^{[1
]}

Lewandowski, W. ^{[1
]}

机构：

[1] Bialystok Tech Univ, Div Chem, PL-15435 Bialystok, Poland

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2014年 / 118卷

关键词：

4-Hydroxy-3-methoxyphenylacetic acid; Sodium homovanillate; IR; Raman; NMR; DTF; LIQUID-CHROMATOGRAPHY; ATOMIC CHARGES; AROMATICITY; 3,4-DIHYDROXY; SPECTRA; DENSITY; PLASMA;

D O I：

10.1016/j.saa.2013.09.123

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

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. The influence of sodium 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. H-1 and C-13 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. (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：1068 / 1074

页数：7

共 26 条

[1] Analysis of the infrared and Raman spectra of phenylacetic acid and mandelic (2-hydroxy-2-phenylacetic) acid [J].