光谱（FT-IR、FT-Raman 和 1H 和 13C NMR）和理论在 MP2/6-311++G(d,p) 和 B3LYP/6-311++G(d,p)水平下研究苯磺酸和碱金属苯磺酸盐。
Spectroscopic (FT-IR, FT-Raman and 1H and 13C NMR) and theoretical in MP2/6-311++G(d,p) and B3LYP/6-311++G(d,p) levels study of benzenesulfonic acid and alkali metal benzenesulfonates.
机构信息
Department of Chemistry, Bialystok University of Technology, Zamenhofa 29, 15-435 Bialystok, Poland.
出版信息
Spectrochim Acta A Mol Biomol Spectrosc. 2013 Jan 1;100:41-50. doi: 10.1016/j.saa.2012.02.047. Epub 2012 Feb 21.
The FT-IR, FT-Raman and NMR ((1)H and (13)C) spectra of benzenesulfonic acid as well as lithium, sodium, potassium, rubidium and caesium benzenesulfonates were registered, assigned and compared. The molecular structures of ligand and alkali metal salts were discussed. On the basis of quantum mechanical calculations in MP2/6-311++G(d,p) and B3LYP/6-311++G(d,p) levels the geometric parameters, infrared spectra, NMR spectra, the magnetic and geometric aromaticity indices for acid and alkali metal benzenesulfonates and benzoates were obtained. The effect of alkali metal ions on the electronic charge distribution of benzenesulfonic acid was studied and compared with the alkali metal benzoates and benzoic acid.
对苯磺酸的 FT-IR、FT-Raman 和 NMR((1)H 和 (13)C)谱以及苯磺酸盐的锂、钠、钾、铷和铯盐进行了记录、分配和比较。讨论了配体和碱金属盐的分子结构。基于 MP2/6-311++G(d,p) 和 B3LYP/6-311++G(d,p) 水平的量子力学计算，获得了酸和碱金属苯磺酸盐和苯甲酸盐的几何参数、红外光谱、NMR 光谱、磁和几何芳香性指数。研究了碱金属离子对苯磺酸电子电荷分布的影响，并与碱金属苯甲酸盐和苯甲酸进行了比较。
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