| 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 | |
| Synthesis, Structures, Properties and DFT Studies of Two Ni(Ⅱ) Complexes with Pyridine-3, 5-dicarboxylic Acid | |
| 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。 | |
| 关键词: 吡啶二羧酸 水热合成 紫外可见光谱 密度泛函 | |
| 基金项目: 秦皇岛市科技支撑项目（No.201101A050，201301B017）；沈阳市发改委项目（No.201127093-5）. | |
| Abstract: Two new nickel complexes [Ni(pdc)(bpy)(H2O)3]·2H2O (1) and {[Ni(pdc)(bpy)]·H2O}n (2) (H2pdc=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 P21/c. Complex 1 has a zero-dimension structure and finally forms a three-dimensional structure through hydrogen bonds. The Ni2+ 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. CCDC: 633051, 1; 633053, 2. | |
| Keywords: pyridinedicarboxylic hydrothermal synthesis UV-Vis DFT | |
| 投稿时间：2013-07-30 修订日期：2014-02-17 | |
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| 郭瑞,刘风,钟炳文,刘宣文,张跃宏,苏娜,谢承志.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[J].无机化学学报,2014,30(7):1635-1640. | |
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