| 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 | |
| Cobalt(Ⅱ), Praseodymium(Ⅲ) Complexes Based on a Rigid 2,6-Bis(methylbenzimidazol-2-yl)pyridine: Syntheses, Structures, Properties and DFT Calculations | |
| 摘要: 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]ClO4·1.3H2O (1)和一个镨的配合物[Pr(mbzimpy)2(NO3)2]ClO4·2CH3COCH3 (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. | |
| 关键词: 2,6-二(甲基苯并咪唑)吡啶 晶体结构 氢键 DFT理论计算 电化学性质 | |
| 基金项目: | |
| Abstract: Two compounds constructed with mbzimpy, namely, [Co(mbzimpy)(bipy)Cl]ClO4·1.3H2O (1), [Pr(mbzimpy)2(NO3)2]ClO4·2CH3COCH3 (1), (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 π-π 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 voltammetry indicate the metal centre reduction and oxidation couples. The fluorescence properties were studied in solvents with different dipole moments. CCDC: 833929, 1; 827577, 2. | |
| Keywords: 2,6-bis(methylbenzimidazol-2-yl)pyridine crystal structure hydrogen bond DFT calculation electrochemical property | |
| 投稿时间：2014-09-27 修订日期：2014-10-09 | |
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| 刘永民,徐玲玲,朱禹,孟素慈,谢吉民.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[J].无机化学学报,2014,30(12):2879-2886. | |
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