| 三维超分子锌/锰配合物的合成、晶体结构及理论计算 | |
| Syntheses, Crystal Structures and Theoretical Calculation of Three-Dimensional Supramolecular Zinc/Manganese Complex | |
| 摘要: 通过水热法合成了2个新的三维超分子配合物{[Zn2（pzdc）（L）2（H2O）]·H2O}n（1）和[Mn（μ2-O）（H2O）2（HL）]·NIPH（2）（H2pzdc=吡嗪-2，3-二甲酸，H2NIPH=5-硝基间苯二甲酸，HL=3-（2-吡啶基）吡唑））。并对其进行了元素分析、红外光谱、紫外光谱、热重、荧光光谱、X射线单晶和粉末衍射测定。配合物1是二维网状结构，配合物2为零维结构，这2个配合物通过氢键和π-π相互作用形成了三维超分子网状结构。此外，还用高斯09程序PBE0/LANL2DZ方法对配合物1和2进行了自然键轨道（NBO）分析，计算结果表明配位原子与Zn、Mn离子之间存在着共价作用。 | |
| 关键词: 水热合成 晶体结构 锌配合物 锰配合物 自然键轨道 | |
| 基金项目: 吉林省教育厅科学技术研究（吉教科合字[2013]第384号）和吉林省科技发展计划（No.201205080）资助项目。 | |
| Abstract: Two new three-dimensional supramolecular complexes {[Zn2(pzdc)(L)2(H2O)]·H2O}n (1) and[Mn(μ2-O)(H2O)2(HL)]·NIPH (2) (H2pzdc=pyrazine-2,3-dicarboxylic acid, H2NIPH=5-nitroisophthalic acid, HL=3-(2-pyridyl)pyrazole) have been hydrothermally synthesized and structurally characterized by elemental analysis, IR spectrum, UV spectrum, TG, fluorescence spectrum, single-crystal and powder X-ray diffraction. Complex 1 shows two-dimensional (2D) network, and complex 2 is zero-dimensional structure. They are further extended into a three-dimensional supramolecular network structure through hydrogen bonds and π-π interactions. Moreover, natural bond orbital (NBO) was analyzed by using the PBE0/LANL2DZ method built in Gaussian 09 program. The calculation results indicate the distinct covalent interaction between the coordinated atoms and Zn(Ⅱ), Mn(Ⅱ) ion, respectively. | |
| Keywords: hydrothermal synthesis crystal structure Zn (II) complex Mn (II) complex natural bond orbital | |
| 投稿时间：2017-08-07 修订日期：2017-11-13 | |
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| 王志涛,瓦伦丁·瓦尔切夫,方千荣,李秀梅,潘亚茹.三维超分子锌/锰配合物的合成、晶体结构及理论计算[J].无机化学学报,2018,34(3):515-524. | |
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