| 两种磺胺类双核铜(Ⅰ)配合物的合成、结构和量子化学研究 | |
| Synthesis, Structure and Quantum Chemistry Study of Two Sulfonamides Binuclear Copper(Ⅰ) Complexes | |
| 摘要: 分别将磺胺间甲氧嘧啶及磺胺噻唑与一水合乙酸铜(Ⅱ)在水(溶剂)热条件下反应，获得了其相应的金属配合物单晶。用元素分析、红外光谱、紫外光谱和X-射线单晶衍射对其结构进行了表征，结果表明两配合物均为双核化合物，中心Cu原子均采用二配位的直线型几何构型。用密度泛函理论方法对配合物进行了计算，结果表明配合物中金属Cu以+1价存在，这与晶体结构及光谱分析的结果一致，进一步的电荷布局分析结果与晶体结构中的配位情况相符，轨道密度等值面的分析推测配合物具有较好的抑菌活性。 | |
| 关键词: 磺胺间甲氧嘧啶 磺胺噻唑 双核铜(Ⅰ)配合物 量子化学计算 | |
| 基金项目: | |
| Abstract: Treatment of sulfamonomethoxine or sulfathiazole with Cu(CH3COO)2·H2O(Ⅱ) in condition of hydrother-mal, the corresponding metal complexes were produced respectively. The compounds were characterized by elemental analysis, IR, UV-Vis and X-ray single crystal diffraction. The results showed that two compounds are binuclear; each copper ion is coordinated by two N atoms from sulfonamide and heterocycle, exhibiting the linear geometry. The compounds were calculated by DFT method. The calculation indicated that the copper ions in complexes are one positive valence in agreement with crystal structure and spectrum. The Mulliken population analysis had a good testimony for the coordination in the crystal structures. Orbital density isosurface analysis speculated that the compounds have high antibacterial activity. CCDC: 663940, 1; 663941, 2. | |
| Keywords: sulfamonomethoxine sulfathiazole binuclear copper(Ⅰ) complex quantum chemistry calculation | |
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| 柳学芳,郭建平,宣春生,章日光,凌丽霞,王宝俊.两种磺胺类双核铜(Ⅰ)配合物的合成、结构和量子化学研究[J].无机化学学报,2008,24(5):708-714. | |
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