龙胆酸以及龙胆酸钠、龙胆酸铜（II）和龙胆酸镉（II）的理论（采用B3LYP/6-3111++G**水平）、光谱（傅里叶变换红外光谱、傅里叶变换拉曼光谱）和热重研究。
Theoretical (in B3LYP/6-3111++G** level), spectroscopic (FT-IR, FT-Raman) and thermogravimetric studies of gentisic acid and sodium, copper(II) and cadmium(II) gentisates.
作者信息
Regulska E, Kalinowska M, Wojtulewski S, Korczak A, Sienkiewicz-Gromiuk J, Rzączyńska Z, Swisłocka R, Lewandowski W
机构信息
Division of Chemistry, Bialystok University of Technology, Zamenhofa 29, 15-435 Bialystok, Poland.
Division of Chemistry, Bialystok University of Technology, Zamenhofa 29, 15-435 Bialystok, Poland.
出版信息
Spectrochim Acta A Mol Biomol Spectrosc. 2014 Nov 11;132:713-25. doi: 10.1016/j.saa.2014.04.191. Epub 2014 May 16.
The DFT calculations (B3LYP method with 6-311++G(d,p) mixed with LanL2DZ for transition metals basis sets) for different conformers of 2,5-dihydroxybenzoic acid (gentisic acid), sodium 2,5-dihydroxybenzoate (gentisate) and copper(II) and cadmium(II) gentisates were done. The proposed hydrated structures of transition metal complexes were based on the results of experimental findings. The theoretical geometrical parameters and atomic charge distribution were discussed. Moreover Na, Cu(II) and Cd(II) gentisates were synthesized and the composition of obtained compounds was revealed by means of elemental and thermogravimetric analyses. The FT-IR and FT-Raman spectra of gentisic acid and gentisates were registered and the effect of metals on the electronic charge distribution of ligand was discussed.
对2,5 - 二羟基苯甲酸（龙胆酸）、2,5 - 二羟基苯甲酸钠（龙胆酸盐）以及铜（II）和镉（II）的龙胆酸盐的不同构象进行了密度泛函理论（DFT）计算（采用B3LYP方法，6 - 311++G(d,p)基组与用于过渡金属的LanL2DZ基组混合）。基于实验结果提出了过渡金属配合物的水合结构。讨论了理论几何参数和原子电荷分布。此外，合成了钠、铜（II）和镉（II）的龙胆酸盐，并通过元素分析和热重分析揭示了所得化合物的组成。记录了龙胆酸和龙胆酸盐的傅里叶变换红外光谱（FT - IR）和傅里叶变换拉曼光谱（FT - Raman），并讨论了金属对配体电子电荷分布的影响。
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