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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.
The mixed ligands of bis (2-benzimidazolylmethylene) amine (N3) and its byproduct [2,5-bis (benzimidazolylmethylene) cyclic dipeptide] (BBD) ) Of the dinuclear superoxide dismutase model compound was characterized by elemental analysis, UV and IR characterization of the compound [N3ZnBBDZnN3 (DMF) 2] · 4 (ClO4) · 2 (DMF) (C70H90N22O24Cl4Zn2, A) Structure coordinates, the quantum chemistry calculation of bridged zinc complexes in the HF / LANL2DZ basis set was performed with the Guassian98 program to obtain atomic orbital contributions and atomic net charge population information.