在水热条件下,以2,6-双(2-吡嗪基)吡啶-4-对苯甲酸(Hbppc)为配体,ZnCl2为金属源,成功合成了一例锌配合物[Zn2(Hbppc)(bppc)Cl3].0.5H2O.通过SXRD、PXRD、IR、FT-IR等方式对配合物进行了表征.X射线单晶衍射表明此配合物结晶属正交晶系Pbca空间群,双核零维结构,双核结构通过氢键进一步连接形成2D超分子网络结构.通过Crystal Explorer 21程序对该配合物进行了 Hirshfeld表面分析.此外对配体及配合物进行了荧光分析,结果表明相比于自由配体,配合物的荧光显著增强.通过Gaussianview 5.0和Gaussian 09W计算了有机配体和配合物的前线分子轨道能量,探究了荧光增强的机理.
Abstract
A zinc complex[Zn2(Hbppc)(bppc)Cl3]·0.5H2O was synthesized under hydrothermal conditions using 4-(2,6-di(pyrazin-2-yl)pyridine-4-yl)-benzoic acid(Hbppc)as ligand and ZnCl2 as metal source.The complex was characterized by SXRD,PXRD,IR,FT-IR,etc.X-ray single crystal diffraction shows that the complex crystallized in the orthorhombic,Pbca space group,with a zero-dimensional structure.Moreover,the complex has a two-nuclear structure,and the binuclear units are further connected by hydrogen bonds to form 2D supramolecular network structure.Hirshfeld surface analysis of the complex was performed by Crystal Explorer 21.In addition,fluorescence analysis of ligands and the complex were performed,and the results show that the fluorescence of the complex is significantly enhanced compared with that of the free ligand.Gaussianview 5.0 and Gaussian 09W were used to calculate the frontier molecular orbital energy of ligand and complex,and to explore the mechanism of fluorescence enhancement.
关键词
吡嗪羧酸锌配合物/晶体结构/荧光性质/Hirshfeld表面分析/前线分子轨道
Key words
pyrazinyl carboxylate zinc complex/crystal structure/fluorescence property/Hirshfeld surface analysis/frontier molecular orbital
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