两个由双咪唑基配体构筑的镉配合物的合成、晶体结构及理论计算（英文）
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摘要
通过水热法合成了2个新的金属-有机配位聚合物[Cd(nba)_2(mbix)]_2(1)和[Cd((bib)_2Br_2]_n(2)(Hnba=4-硝基苯甲酸,mbix=1,3-双(咪唑基-1-基)苯,bib=1,4-双(咪唑基-1-基)丁烷),并对其进行了元素分析、红外光谱、荧光光谱、单晶和粉末X射线衍射测定。配合物1为零维结构,并通过π-π堆积形成了三维超分子结构;配合物2为具有(4,4)拓扑的二维网状结构。此外,还用高斯03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)离子之间存在着共价作用。
Two new complexes [Cd(nba)_2(mbix)]_2(1) and [Cd((bib)_2Br_2]_n(2)(Hnba=4-nitrobenzoic acid, mbix=1,3-bis(imidazol-1-ylmethyl)benzene, bib=1,4-bis(imidazol-1-yl)-butane) have been hydrothermally synthesized and structurally characterized by elemental analysis, IR spectrum, fluorescence spectrum, single-crystal and powder X-ray diffraction. Complex 1 exhibits zero-dimensional framework and display three-dimensional supramolecular network via π-π stacking interactions. Complex 2 shows 2D network with(4,4) topology. Moreover, we analyzed natural bond orbital(NBO) of 1 and 2 by the PBE0/LANL2DZ method built in Gaussian 03 Program. The calculation results show the obvious covalent interaction between the coordinated atoms and Cd (Ⅱ) ions.
Two new complexes [Cd(nba)_2(mbix)]_2(1) and [Cd((bib)_2Br_2]_n(2)(Hnba=4-nitrobenzoic acid, mbix=1,3-bis(imidazol-1-ylmethyl)benzene, bib=1,4-bis(imidazol-1-yl)-butane) have been hydrothermally synthesized and structurally characterized by elemental analysis, IR spectrum, fluorescence spectrum, single-crystal and powder X-ray diffraction. Complex 1 exhibits zero-dimensional framework and display three-dimensional supramolecular network via π-π stacking interactions. Complex 2 shows 2D network with(4,4) topology. Moreover, we analyzed natural bond orbital(NBO) of 1 and 2 by the PBE0/LANL2DZ method built in Gaussian 03 Program. The calculation results show the obvious covalent interaction between the coordinated atoms and Cd (Ⅱ) ions.
引文
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