新型Cu(II)双核配合物的合成、结构表征和量化计算

Synthesis, Structure and Quantum Chemistry Calculation of a Novel Binuclear Copper(II) Complex

以二(2-苯并咪唑亚甲基)胺(N3)为配体,合成了一种新型Cu(II)双核配合物作为超氧化物歧化酶(SOD)的模型化合物.采用元素分析、UV和IR光谱进行了表征,应用X射线衍射方法测定了晶体结构,并利用G98W程序在HF/LANL2DZ基组水平上对该双核配合物进行了量子化学计算.晶体结构分析表明,Cu(II)双核配合物的化学式量分子(C42H40N12O17Cl4Cu2)是以4,4′-联吡啶为桥的Cu(II)双核配合物单元,Cu(II)与配位原子形成变形八面体构型,轴向配位氧原子来源于高氯酸根.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 novel compound (C42H40N12O17Cl4Cu2) of the ligand N,Nbis ( benzimidazol2ylmethyl) amine(N3) and bridged ligand 4,4bipyramide with copper(II) was synthesized and characterized with element analysis, UV and IR spectroscopy. The crystal structure of the complex (C42H40N12O17Cl4Cu2) 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 binuclear copper(II) complex molecule (C42H40N12O17Cl4Cu2) was composed of binuclear copper(II) complex unit bridged by 4,4′bipyramide molecule, copper(II) coordinated to the ligand to form distorted octahedral configuration, the oxygen atoms in the axial directions came from ClO4-·, and the orbital contribution and atomic net charge results had provided a good testimony for the coordinated condition in the crystal structure.