| 以吡啶二甲酸根及联咪唑为配体的双核锌配合物的水热合成、晶体结构、性质和量子化学研究 |
| Hydrothermal Synthesis, Crystal Structure, Properties and Quantum Chemistry Study of Binuclear Zinc Complex with 2,6-Pyridinedicarboxylic Acid Radical and 2,2′-Biimidazole Ligands |
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| 摘要: 合成了1个新的桥联双核配合物[Zn2(dipic)2(biim)(H2O)3]·2H2O(H2dipic=2，6-吡啶二甲酸，biim=2，2′-联咪唑)。产物进行了IR、元素分析和X-射线单晶衍射等表征。测定了配合物的固体荧光性质，并对其热稳定性进行了分析。用Guassian 03W程序，在B3LYP/6-31G水平上对标题配合物进行了计算，并对其成键情况、自然键轨道(NBO)及键能进行了分析。 |
| 关键词: 水热合成 晶体结构 2，6-吡啶二甲酸 荧光性质 量子化学研究 |
| 基金项目: |
| Abstract: A complex [Zn2(dipic)2(biim)(H2O)3]·2H2O (H2dipic=2,6-pyridinedicarboxylic acid, biim= 2,2′-biimi-dazole) have been hydrothermally synthesized and characterized by single-crystal X-ray diffraction analysis, IR and element analysis. The solid-state fluorescence emission spectra and thermal analysis of the complex were also studied. The theoretical studies of title complex as a structure unit were carried out at B3LYP/6-31G level with Guassian 03W program, and the atomic charges, natural bond-orbital analysis and bond energies were also discussed. CCDC: 759050. |
| Keywords: hydrothermal synthesis crystal structure 2,6-pyridinedicarboxylic acid fluorescent property quantum chemistry study |
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| 胡宗球,叶效昭,宋学刚,兰社民.以吡啶二甲酸根及联咪唑为配体的双核锌配合物的水热合成、晶体结构、性质和量子化学研究[J].无机化学学报,2011,27(10):1993-1998. |
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