镉/铅超分子配合物的合成、晶体结构及理论计算（英文）

Syntheses, Crystal Structures and Theoretical Calculation of Cadmium/Lead Supramolecular Coordination Compounds

通过水热法合成了2个新的金属-有机超分子配合物[Cd Cl2(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。

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.