锰超氧化物歧化酶模型化合物的合成、表征及量化计算

Synthesis, Characterization and Quantum Chemistry Calculationof Manganese Superoxide Dismutase Mimic

以N,N,N',N'-四(2-苯并咪唑亚甲基)-1,2乙二胺(EDTB)为配体合成了Mn(EDTB)·(C6H5COO)·ClO4·3C2H6O·H2O的单核锰配合物.在乙醇溶液中得到其无色透明单晶,用X射线衍射方法对其晶体结构进行了测定.晶体学参数为:Mr=1011.41,三斜晶系,a=1.258(4)nm,b=1.314(4)nm,c=1.592(5)nm,α=105.33(5)o,β=99.75(5)o,γ=101.25(5)o,V=2.419(10)nm3,Dc=1.388Mg/cm3,Z=2,F(000)=1060,空间群为P1.对该化合物进行了紫外、红外表征及元素分析.利用G98量子化学程序包,在HF/Lan2DZ基组水平上对配合物进行了从头计算.采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 Mn(Ⅱ) mononuclear complex with N, N, N', N'- tetrakis- (2-benzimidazolylmethyl) -1, 2- ethanediamine (EDTB) was synthesized with stoichiometry of Mn(EDTB)·(C_6H_5COO)·ClO_4·3C_2H_5OH·H_2O. The colorless crystal was got from ethanol solution and the crystal structure was determined by using X-ray diffraction method. The results showed that this complex belongs to the triclinic system with a=1.258(4) nm,b=1.314(4) nm,c=1.592(5) nm,α=105.33(5)~o,β=99.75(5)~o,γ=101.25(5)~o,V=2.419(10) nm^3,D_c=1.388 Mg/m^3,Z=2,F(000)=1 060. The compound was characterized by UV, IR spectrum and elemental analysis. A quantum chemistry calculation using Gaussian 98 with (HF/Lanl2DZ) basis set was performed . At last, the ability of this complex to scavenge O_2^(-·) was tested by means of pyrogallol autoxidation.