含2,6-二(甲基苯并咪唑)吡啶钴、镨配合物的合成、结构、电化学性质和理论计算研究（英文）

Cobalt(Ⅱ), Praseodymium(Ⅲ) Complexes Based on a Rigid 2,6-Bis(methylbenzimidazol-2-yl)pyridine: Syntheses, Structures, Properties and DFT Calculations

以2,6-二(甲基苯并咪唑)吡啶和2,2′-联吡啶为配体,合成了一个钴的配合物[Co(mbzimpy)(bipy)Cl]Cl O4·1.3H2O(1)和一个镨的配合物[Pr(mbzimpy)2(NO3)2]Cl O4·2CH3COCH3(2),(mbzimpy=2,6-bis(methylbenzimidazol-2-yl)pyridine,bipy=2,2′-bipyridine)并利用单晶衍射对其结构进行了表征。还对配合物1和2的荧光和电化学性质进行了研究。晶体结构中C-H…O氢键和π-π芳环堆积作用将每个单核分子连接成一个三维的空间结构。配合物1的TD-DFT理论计算的结果表明:实验得到的紫外谱图和理论计算的紫外谱图较好地吻合。通过循环伏安图可以了解金属中心的氧化和还原电子对。在不同偶极矩的溶剂中研究其荧光性能。

Two compounds constructed with mbzimpy, namely, [Co（mbzimpy）（bipy）Cl]ClO4· 1.3H2O （1）, [Pr（mbzimpy）2 （NO3）2]ClO4-2CH3COCH3 （2）, （mbzimpy= 2, 6-bis （methylbenzimidazol-2-yl） pyridine, bipy=2,2＇-dipyridine） has been synthesized and characterized by single crystal X-ray diffraction. Compounds 1 and 2 are characterized by fluorescence spectral, electrochemical analysis. The weak interactions in the structures include the C-H …O hydrogen bonds and or-or stacking interactions which connect the mononuclear fragments into the 3D frameworks. For 1, TD-DFT calculations have been performed to obtain their UV-Vis absorption spectra, and satisfactory theoretical-experimental agreement was achieved. Electrochemical investigations using cyclic vohammetry indicate the metal centre reduction and oxidation couples. The fluorescence properties were studied in solvents with different dipole moments. CCDC： 833929, 1; 827577, 2.