吡啶-3,5-二羧酸镍(Ⅱ)配合物的合成、结构、性质及密度泛函研究(英文)  

Synthesis, Structures, Properties and DFT Studies of Two Ni(Ⅱ)Complexes with Pyridine-3,5-dicarboxylic Acid

作　　者：郭瑞[1] 刘风[1] 钟炳文[1] 刘宣文[1] 张跃宏[1] 苏娜[1] 谢承志[2] 

机构地区：[1]东北大学秦皇岛分校秦皇岛市电子信息与能源材料重点实验室,秦皇岛066004 [2]天津医科大学药学院天津市临床药物关键技术重点实验室,天津300070

出　　处：《无机化学学报》2014年第7期1635-1640,共6页Chinese Journal of Inorganic Chemistry

基　　金：秦皇岛市科技支撑项目(No.201101A050,201301B017);沈阳市发改委项目(No.201127093-5)

摘　　要：以吡啶-3,5-二羧酸、2,2′-联吡啶和硝酸镍为原料,使用水热法合成2个配合物:[Ni(pdc)(bpy)(H2O)3]·2H2O(1)和{[Ni(pdc)(bpy)]·H2O}n(2)。配合物结构经过X射线单晶衍射分析确定都属于单斜晶系,P21/c空间群。晶体1为单核结构,利用氢键连接为三维网状分子。晶体2中二价镍离子为五配位,由吡啶二羧酸阴离子连接为二维平面结构。对化合物1、2进行了红外、紫外和变温磁化率分析。并利用密度泛函方法对2的电子结构和轨道能量进行计算,计算结果与紫外光谱数据基本符合。Two new nickel complexes [Ni（pdc）（bpy）（H2O）3] ·2H2O （1） and {[Ni（pdc）（bpy）] ·H2O}n （2） （H2pde=3,5- pyridinedicarboxylic acid, bpy=2,2＇-bipyridine） were synthesized by hydrothermal reactions of nickel nitrate with corresponding ligands. Single crystal X-ray diffraction analysis reveals that both crystals belong to monoclinic system, space group P2 1/c. Complex 1 has a zero-dimension structure and finally forms a three-dimensional structure through hydrogen bonds. The Ni^2＋ of complex 2 is five-coordinated and linked by carboxylic groups of pdc2- anion, forming a two-dimensional structure. The structures and properties of complexes have been characterized by elemental analysis, IR, UV-Vis spectra and susceptibility measurement. We also studied the electronic structure and orbital energies of complex 2 by DFT methods, and the results are consistent with the data of UV-Vis spectra.

关 键 词：吡啶二羧酸 水热合成 紫外可见光谱 密度泛函 

分 类 号：O614.813[理学—无机化学]