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采用水热法合成2种配合物[Pb2(ptcp)2(DDA)](NO3)2·2H2O(1)和[Co(ptcp)2(DDA)(H2O)]·0.5H2DDA·H2O(2)(ptcp=2-苯基-1H-1,3,7,8-四-氮杂环戊二烯并[l]菲,H2DDA=1,12-十二烷二酸),并采用单晶X-射线衍射、元素分析、红外光谱、X-射线粉末衍射和理论计算对其进行了结构表征。配合物1和2分别呈现双核和单核结构,通过π-π和氢键作用形成二维和三维结构。此外,配合物1具有较好的发光性质。利用Gaussian09W程序,采用B3LYP/LANL2DZ方法对配合物1进行自然键轨道(NBO)分析。结果表明配位原子与Pb(Ⅱ)离子之间存在明显的共价相互作用。
Two complexes [Pb2 (ptcp) 2 (DDA)] (NO3) 2 · 2H2O (1) and [Co (ptcp) 2 (DDA) (H2O)] · 0.5H2DDA · H2O were synthesized by hydrothermal method. (ptcp = 2-phenyl-1H-1,3,7,8-tetra-azacyclopenta [l] phenanthrene, H2DADA = 1,12-dodecanedioic acid) The structures were characterized by X-ray diffraction, elemental analysis, IR, X-ray powder diffraction and theoretical calculations. Complex 1 and 2 present binuclear and mononuclear structures, respectively, and form two-dimensional and three-dimensional structures via π-π and hydrogen bonding. In addition, complex 1 has better luminescence properties. The complex 1 was subjected to the natural bond orbital (NBO) analysis using the B3LYP / LANL2DZ method with Gaussian09W program. The results show that there is a significant covalent interaction between coordination atoms and Pb (Ⅱ) ions.