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

作　　者：胡宗球[1] 叶效昭[1] 宋学刚[1] 兰社民[1] 

机构地区：[1]华中师范大学化学学院,武汉430079

出　　处：《无机化学学报》2011年第10期1993-1998,共6页Chinese Journal of Inorganic Chemistry

基　　金：国家自然科学基金资助项目(No.20772042)

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。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.

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 

分 类 号：O614.241[理学—无机化学]