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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=1.663g/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 N, N’-bis (ferrocene) bisbenzimidazole ligand was synthesized and the ligand was reacted with CuCl2 to obtain a new copper complex [Cu (C5H5FeC5H4SO2C9H8N2) 2Cl2]. Single crystal X-ray diffraction The crystal structure of the complex belongs to the monoclinic C2 / c space group with unit cell parameters of a = 2.2221 (2) nm, b = 1.7621 (2) nm and c = 0.9596 , 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. The complex is a distorted tetrahedron geometry, and its c-axis stacking plot presents a number of contiguous “囍” word structures. The geometry of the title compound at B3LYP / 6-31 + g (d) Fully optimized, the atomic charge distribution and frontier occupancy orbit analysis of the crystal structure of the coordination well to support the preliminary antibacterial experiment showed that the complex Escherichia coli and Staphylococcus aureus has good antibacterial activity.