超氧化物歧化酶模型化合物——N,N-二(2-苯并咪唑亚甲基)苄胺Cu(Ⅱ)配合物的晶体结构及量子化学计算

Crystal Structure and Quantum Chemistry Calculation of SOD Mimic——A Complex Cu(Ⅱ) with N,N-bis-(2-benzimidazolylmethyl) Benzylamine

以N,N-二(2-苯并咪唑亚甲基)苄胺(BN 3)为配体合成了Cu2(BN 3)2.(C6H5COO)2.(C lO4)2.2C2H6O的拟CuZn-SOD模型配合物,采用X射线衍射方法对在乙醇溶液中得到的蓝色透明单晶的晶体结构进行了测定,晶体学参数为:Mr=1 372.20,三斜晶系,a=1.474(8)nm,b=1.526(8)nm,c=1.595(9)nm,α=76.118(13)o,β=77.917(13)o,γ=71.090(11)o,V=3.262(10)nm3,Dc=1.397M g/cm3,Z=2,F(000)=1 418,空间群为p,ī并对其进行了紫外、红外表征及元素分析.利用G 98量子化学程序包,在HF/LanL 2DZ基组水平上对配合物进行了从头计算.利用经典的邻苯三酚自氧化法对配合物的生物活性进行了测定.

A new Cu （ Ⅱ ） mononuclear complex with N, N-bis-（2-benzimidazolylmethyl） benzylamine （BN3） was synthesized with stoichiometry of Cu2（BN3）2·（C6H5COO）2·（ClO4）2·2C2H6O. The blue sin- gle crystal was got from ethanol solution and the structure was determined by using X-ray diffraction method. The results showed that this complex belongs to the triclinic system, space group is pi with a=1.474（8）nm,b=1.526（8）nm,c=1.595（9）nm,α=76.118（13）°,β=77.917（13）°,γ=71.090（11）°,V=3.262（10）nm^3,Dc=1.397Mg/cm^3,Z=2,F（000）=1418. The mimic was characterized by UV, IR and element analysis. A quantum chemisry calculation using G98 with HF/LanL2DZ basis sets was performed for the compound of C63H61C12Cu2N10O13. 50. The biological activity assay shows that this complex presents certain biological activity by means of classical pyrogallol autoxidation and pI50 is 4.27.