Division of Chemistry, Bialystok University of Technology, Zamenhofa 29, 15-435 Bialystok, Poland.
Spectrochim Acta A Mol Biomol Spectrosc. 2013 Jul;111:290-8. doi: 10.1016/j.saa.2013.04.016. Epub 2013 Apr 10.
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 ((1)H and (13)C) 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.
在这项工作中，研究了锂、钠、钾、铷和铯对丁香酸（4-羟基-3,5-二甲氧基苯甲酸）电子系统的影响。本文介绍了一系列碱金属丁香酸盐（从锂到铯）的光谱振动（FT-IR、FT-Raman）和 NMR ((1)H 和 (13)C)研究。观察到沿金属系列的带宽和带强度变化的特征频移。使用 6-311++G(**)基组，通过 B3LYP 方法计算了研究化合物的优化几何结构。还计算了芳香性指数、原子电荷、偶极矩和能量。获得了 IR 和 NMR 光谱的理论波数和强度。将计算参数与研究化合物的实验特性进行了比较。
