Experimental (FT-IR, FT-Raman, 1H, 13C NMR) and theoretical study of alkali metal syringates

被引：5

作者：

Swislocka, Renata ^{[1
]}

机构：

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

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2013年 / 111卷

关键词：

Syringic acid; Alkali metal syringates; Spectroscopic studies; Structural data; MOLECULAR-STRUCTURE; COMPLEXES; ACID; SPECTRA; SALTS;

D O I：

10.1016/j.saa.2013.04.016

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

In this work the influence of lithium, sodium, potassium, rubidium and cesium on the electronic system of the syringic acid (4-hydroxy-3,5-dimethoxybenzoic acid) was studied. This paper presents spectroscopic vibrations (FT-IR, FT-Raman) and NMR (H-1 and C-13) study of the series of alkali metal syringates from lithium to cesium syringates. Characteristic shifts of band wavenumbers and changes in band intensities along the metal series were observed. Optimized geometrical structures of the studied compounds were calculated by the B3LYP method using the 6-311++G** basis set. Aromaticity indices, atomic charges, dipole moments and energies were also calculated. The theoretical wavenumbers and intensities of IR and NMR spectra were obtained. The calculated parameters were compared to experimental characteristics of studied compounds. (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：290 / 298

页数：9

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