通过水热法合成了2个新的金属-有机超分子配合物[CdCl2(L)]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.%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 structurally 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 r-r 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.
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