一个“囍”字配合物的合成、晶体结构、量化计算及抑菌活性

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

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=1.663g/cm3,μ=1.658mm-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Gaussian03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.

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 character-ized by X-ray diffraction analysis,which belongs to monoclinic system with space group C2/c and cell pa-rameters 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 theo-retical 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 condi-tion 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.