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化学学报
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化学学报 ›› 2010, Vol. 68 ›› Issue (13): 1291-1297. 上一篇    下一篇

研究论文

一个“囍”字配合物的合成、晶体结构、量化计算及抑菌活性

岳可芬*,1，姜严梅1，宋扬2，姜富灵1，黄小英1，李涛3，王诚军1，王尧宇1   

  1. (1西北大学合成与天然功能分子化学教育部重点实验室 西北大学化学与材料科学学院
    陕西省物理无机化学重点实验室 西安 710069)
    (2大庆市人民医院儿科 大庆 163316)
    (3西安电力树脂厂 西安 710038)
  • 投稿日期:2009-11-12 修回日期:2010-01-29 发布日期:2010-03-03
  • 通讯作者: 岳可芬 E-mail:ykflyy@nwu.edu.cn
  • 基金资助:

    国家自然科学基金（20771090）、陕西省教育厅自然科学专项基金（08JK461）和西北大学博士后基金（BK08008）

Preparation, Crystal Structure, Theoretical Calculation and Antibacterial Activity of a Traditional Chinese Lucky Pattern "囍" Complex

Yue Kefen*,1 Jiang Yanmei1 Song Yang2 Jiang Fuling1 Huang Xiaoying1 Li Tao3 Wang Chengjun1 Wang Yaoyu1   

  1. (1 Key Laboratory of Synthetic and Natural Functional Molecule Chemistry of Ministry of Education, College of Chemistry and Material Science, Shaanxi Key Laboratory of Physico-Inorganic Chemistry, Northwest University, Xi′an 710069)
    (2 Department of Pediatrics, Daqing People s Hospital, Daqing 163316; ( 3 Xi′an Power Resin Factory, Xi′an 710038)
  • Received:2009-11-12 Revised:2010-01-29 Published:2010-03-03
  • Contact: YUE Ke-Fen E-mail:ykflyy@nwu.edu.cn

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合成了新型的N,N -双二茂铁磺酰基双苯并咪唑配体, 该配体与CuCl2反应得到一个新的铜配合物[Cu(C5H5FeC5H4SO2C9H8N2)2Cl2]. 用X射线单晶衍射法测定其晶体结构, 该配合物的晶体属于单斜晶系的C2/c空间群, 晶胞参数为: a＝2.2221(2) nm, b＝1.7621(2) nm, c＝0.9596(8) nm, β＝101.81(3)°, V＝3.678(5) nm3, Dc＝1.663 g/cm3, μ＝1.658 mm－1, F(000)＝1876, Z＝4, R1＝0.0966, wR2＝0.1908. 该配合物为畸变四面体几何结构, 其c轴堆积图呈现为许多相连的“囍”字结构. 运用Gaussian 03程序, 对标题化合物进行了B3LYP/6-31＋g(d)水平的几何全优化, 对其原子电荷分布及前沿占据轨道的分析很好地佐证了晶体结构的配位环境. 初步的抑菌实验证明配合物对大肠杆菌和金黄色葡萄球菌具有良好的抑菌活性.

关键词: 二茂铁磺酰基苯并咪唑, 铜(Ⅱ)配合物, 晶体结构, 量化计算, 抑菌活性

A novel compound [Cu(C5H5FeC5H4SO2C9H8N2)2Cl2] was synthesized by the reaction of a novel ligand 1,4-bis(1-ferrocenesulfonyl-2-benzimidazolyl) butane with CuCl2. Its structure was characterized by X-ray diffraction analysis, which belongs to monoclinic system with space group C2/c and cell parameters of a＝2.2221(2) nm, b＝1.7621(2) nm, c＝0.9596(8) nm, β＝101.81(3)°, V＝3.678(5) nm3, Dc＝1.663 g/cm3, μ＝1.658 mm－1, F(000)＝1876, Z＝4, R1＝0.0935, wR2＝0.1802. Copper(II) was coordinated to the ligand to form distorted tetrahedral configuration. Crystal packing of the title compound along c-axis was presented for a number of linked traditional chinese lucky pattern "囍" character structure. The theoretical investigation of the title compound as a structure unit was fully optimized by B3LYP/6-31＋g(d) method in Gaussian 03 package, and the distribution of atomic charges and the energy and composition of frontier molecular orbits were also analyzed, which provided a good testimony for the coordination condition in the crystal structure. The antimicrobial activities of the title compound against Escherichia coli and Staphyloccocus aureus were determined by spread plate method. The preliminary results showed that it had nice inhibition effect on the growth of Escherichia coli and Staphyloccocus aureus.

Key words: ferrocenesulfonyl benzimidazole, copper(II) complex, crystal structure, theoretical calculation, antibacterial activity