| 镉/铅超分子配合物的合成、晶体结构及理论计算 | |
| Syntheses, Crystal Structures and Theoretical Calculation of Cadmium/Lead Supramolecular Coordination Compounds | |
| 摘要: 通过水热法合成了2个新的金属-有机超分子配合物[CdCl2（L1）]n（1）和[Pb（BDC）0.5（HBDC）（L2）]·2H2O（2）（H2BDC=对苯二甲酸，L1=2-（4-氨基苯酚）-1H-咪唑并[4，5-f]菲咯啉，L2=2-（4-N，N'-二甲基苯）-1H-咪唑并[4，5-f]菲咯啉）。并对其进行了元素分析、红外光谱、热重、荧光光谱和X射线单晶衍射测定。配合物1是一维链状结构，配合物2为零维结构，它们均通过氢键和π-π堆积形成了三维超分子结构。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Cd（Ⅱ）、Pb（Ⅱ）离子之间存在着共价作用。 | |
| 关键词: 水热合成 晶体结构 镉配合物 铅配合物 自然键轨道 | |
| 基金项目: 吉林省科技发展计划（No.201205080）资助项目。 | |
| Abstract: Two new metal-organic supramolecular coordination compounds[CdCl2(L1)]n (1) and[Pb(BDC)0.5(HBDC)(L2)]·2H2O (2) (H2BDC=terephthalic acid, L1=2-(4-aminophenol)-1H-imidazo[4,5-f] [1,10]phenanthroline, L2=2-(4-N,N'-dimethylbenzene)-1H-imidazo[4,5-f] [1,10]phenanthroline) have been hydrothermally synthesized and struc-turally characterized by elemental analysis, IR spectrum, TG, fluorescence spectrum and single-crystal X-ray diffraction. Complex 1 is one-dimensional chain-like structure, and complex 2 exhibits zero-dimensional framework. They all display three-dimensional supramolecular network via hydrogen bonding and π-π stacking interactions. In addition, we analyzed natural bond orbital (NBO) of 1 and 2 in using the PBE0/LANL2DZ method built in Gaussian09 program. The calculation results showed the obvious covalent interaction between the coordinated atoms and Cd(Ⅱ), Pb(Ⅱ) ion. | |
| Keywords: hydrothermal synthesis crystal structure cadmium complex lead complex natural bond orbital | |
| 投稿时间：2017-05-21 修订日期：2017-11-07 | |
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| 刘宏,李传碧,李国峰,李秀梅,潘亚茹.镉/铅超分子配合物的合成、晶体结构及理论计算[J].无机化学学报,2018,34(1):161-169. | |
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