镍超氧化物歧化酶模型化合物的合成、表征和量化计算

Synthesis, Characterization and Quantum Chemistry Calculation of Nickel-containing 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,合成了一种新的Ni( )单核配合物即镍超氧化物歧化酶(Ni-SOD)的模型化合物.采用元素分析、UV和IR光谱对其进行了结构表征,应用X射线衍射方法测定了其晶体结构,并利用G98W程序在HF/LanL2DZ基组水平上对该单核配合物进行了量子化学计算.晶体结构分析表明,Ni( )单核配合物的化学式量分子(C38H46Cl2N10NiO11S)的单胞中含有2个配合物分子{Ni[C34H32N10]·(ClO4)2·2(CH3OH)·(CH3)2SO},Ni( )与配位原子形成六配位的扭曲八面体结构.量化计算所得原子轨道贡献和原子净电荷布居分析结果与晶体结构中的配位情况相符.

A new nickel-containing superoxide dismutase mimic compound (C_(38)H_(46)Cl_2N_(10)NiO_(11)S) was synthesized with the ligand N,N,N',N'-tetrakis(benzimidazol-2-ylmethyl)-1,2-ethanediamine (EDTB) and nickel(Ⅱ), characterized by elemental analysis,UV and IR spectroscopy. The crystal structure of the complex (C_(38)H_(46)Cl_2N_(10)NiO_(11)S) was determined by X-ray diffraction. Quantum chemistry calculation was performed to the complex by using G98W program at the level of HF/LanL2DZ.The analysis results of crystal structure showed that the stoichiometric mononuclear nickel(Ⅱ) complex molecule (C_(38)H_(46)Cl_2N_(10)NiO_(11)S) was composed of two mononuclear nickel(Ⅱ) complex units {Ni[C_(34)H_(32)N_(10)]·(ClO_4)_2·2 (CH_3OH)·(CH_3)_2SO}. The complex of nickel(Ⅱ) coordinated to the ligand and formed a hexacoordinated distorted octahedral configuration. The orbital contribution and atomic net charge results had provided a good testimony for the coordinated condition in the crystal structure.