【摘要】 合成了二(2-苯并咪唑亚甲基)胺(N3)和其副产物[2,5-二(苯并咪唑亚甲基)环二肽](BBD)的混合配体与Zn(II)的双核超氧化物歧化酶模型化合物.对化合物[N3ZnBBDZnN3(DMF)2]·4(ClO4)·2(DMF)(C70H90N22O24Cl4Zn2,A)进行了元素分析、紫外和红外表征;利用测得的晶体结构坐标,用Guassian98程序在HF/LANL2DZ基组对桥连双锌配合物进行了量子化学计算,得到原子轨道贡献和原子净电荷布居信息.更多还原

【Abstract】 The mixed ligands of N,Nbis (benzimidazol2ylmethyl)amine(N3) and its byproduct-a novel compound 2,5bis(benzimidazolylmethyl)cyclodipeptide(BBD), and the complex ·4(ClO4)·2(DMF) (C70H90N22O24Cl4Zn2, A) of the mixed ligands with Zinc(II) were synthesized and characterized with element analysis, UV and IR spectroscopy. The crystal structure of the complex A was determined by Xray diffraction. Quantum chemistry calculation was performed on·2(DMF) by using Guassian 98 program.更多还原