咪唑桥Cu(Ⅱ)-Co(Ⅱ)异双核配合物晶体结构与电子结构研究  

Crystal and Electronic Structure of Imidazolate Bridged Heterobinuclear Complex

作　　者：王博义[1] 汪明[1] 郑培菊[1] 刘之俊[2] 陈东[2] 曲筠 唐雯霞[2] 

机构地区：[1]复旦大学分析测试中心 [2]南京大学配位化学研究所

出　　处：《Chinese Journal of Structural Chemistry》1989年第4期283-288,共6页结构化学（英文）

摘　　要：本文报导了咪唑桥异双核配合物[(Ida)CuImCo(NH_3)_5](ClO_)4)_2·4H_2O(Ida为亚氨基二乙酸,Im=咪唑)的晶体结构。晶体属单斜晶系,空间群为P2_1/c,M_r=676.5,Z=4,D_c=1.911g/cm^3,晶胞参数为a=13.024(2),b=15.400(2),c=13.198(4)A,β=111.28(2)°。结构用直接法解出,经全矩阵最小二乘法修正,最后R因子为0.062。在分子中Cu(Ⅱ)处于Ida的两个0和一个N,咪唑的一个N及稍远处一个H_2O的O组成的变形四方锥配位环境中;Co(Ⅱ)则与5个NH_3及咪唑的另一个N配位,形成略有变形的八面体构型。对配位阳离子的CNDO/2计算表明,该配合物具有一定的催化O_(2-)歧化活性。An X ray analysis of the title compound [(Ida) CuImCo (NH3)5] (C1O4)2·4H2O, (Ida = HNCCH2CO2; 1m=C3H3N2) ,has been undertaken. The crystal is monoclinic,P21/c,with α=13. 024 (2),b= 15. 400(2),c= 13. 198(4) A ,β=111- 28(2)0,Z= 4. The crystal structure was determined from 2859 observed reflections and refined to R=G. 062. The Cu( Ⅱ ) atom shows a distorted square-pyramidal coordinated configuration, being bonded to three oxygen atoms of Ida and H2O,two nitrogen atoms of Ida and imidazol. The Co( Ⅱ ) atom is coordinated by six nitrogens, one of which is from imidazol and others from NH3 groups, forming a regular octahedral coordination. The electronic structure was studied by CNDO/2 method and discussed.

关 键 词：铜 钴 咪唑桥 配合物 晶体结构 

分 类 号：O614.121[理学—无机化学]