4-碘吡唑铜配合物的合成、结构及量子化学  

Synthesis, Structure and Quantum Chemistry Study of the 4-Iodopyrazole Copper Complexes

作　　者：宋鸽[1] 孙巧[2] 侯亚男[1] 张瑞[1] 魏东明[1] 施展[3] 邢永恒[1] 

机构地区：[1]辽宁师范大学化学化工学院,大连116029 [2]澳大利亚昆士兰大学生物工程及纳米科技学院计算分子科学研究中心 [3]无机合成与制备化学国家重点实验室吉林大学化学学院,长春130012

出　　处：《无机化学学报》2013年第10期2150-2156,共7页Chinese Journal of Inorganic Chemistry

基　　金：国家自然科学基金(No.21071071);无机合成与制备化学国家重点实验室(吉林大学)开放课题基金(No.2013-05)资助项目

摘　　要：分别采用水热反应法和溶液培养法,合成了两个结构新颖的铜配合物[Cu3(Ipz)3](Ipz=4-碘吡唑)(1),[Cu(SO4)(Ipz)4]·2H2O·CH3OH(2)。通过元素分析、红外光谱、紫外光谱和X-ray单晶衍射方法对其结构进行了表征。晶体结构表明,配合物1属于正交晶系,Pnma空间群;配合物2属于三斜晶系,P1空间群。配合物1和2的中心金属铜原子的化合价分别是+1和+2价,金属的配位环境以及配体的配位模式也完全不同。配合物1中金属铜为二配位,与配体相互连接形成一个闭合的九元环结构;配合物2中金属铜为六配位,通过配位的硫酸根分子连接形成一条无限的一维链状结构。此外,对这2个配合物进行了量化计算,同时还对配合物1进行了荧光光谱分析。Two novel structural copper complexes： [Cu3 （Ipz）3] （1） and [Cu （SO4） （Ipz）4] 2H2O CH3OH （2） were synthesized by the hydrothermal reaction and the solution method, respectively. The complexes were characterized by elemental analysis, IR spectroscopy, UV spectrum and single crystal X-ray diffraction. Structural analyses have revealed that the complex 1 is crystallized in the orthorhombic system with Pnma space group. The complex 2 is crystallized in the Triclinic system with P1 space group. In the structure of the two complexes, the oxidation state of Cu atoms are ＋1 and ＋2, respectively, the coordinate environment of the metal and the coordinate model of the ligand are absolutely different. In the complex 1, copper is a two coordination atom, connected with ligand forming a nine-membered ring. However, the complex 2 is a six coordination atom, using coordinate sulfate group to form an infinite chain. Additionally, by using the quantum chemistry method electronic characteristic of the two complexes were performed, in the mean time, the luminescent spectrum of complex 1 was analyzed. CCDC： 900585, 1; 900586, 2.

关 键 词：铜配合物 合成 结构 量化研究 

分 类 号：O614.121[理学—无机化学]