【摘要】 在水热条件下获得了2个过渡金属配合物[Zn（suc）（HL）]_n （1）和[Cd（suc）_0.5（L）]_n （2）(H₂suc=琥珀酸，HL=3-(^2-吡啶基)吡唑)，并通过元素分析、IR光谱、单晶X射线衍射、热重分析、荧光光谱和粉末X射线衍射对结构进行了表征。在配合物1中，羧基配体suc^2-通过双齿和单齿模式桥联金属中心形成了二维网络结构。在2中，suc^2-和L^-配体连接Cd（Ⅱ）离子也形成了二维框架。此外，通过基于Gaussian16程序的PBE0/LANL2DZ方法，对从1和2的晶体结构中选出的“分子碎片”进行了量子化学计算。计算结果表明，配位原子与Zn（Ⅱ）离子、Cd（Ⅱ）离子之间存在着明显的共价相互作用。更多还原

【Abstract】 Two transition-metal complexes, [Zn（suc）（HL）]_n（1） and [Cd（suc）_0.5（L）]_n（2）(H₂suc=succinic acid, HL=3-(^2-pyridyl)pyrazole), have been achieved under hydrothermal conditions and structurally characterized by elemental analysis, IR spectrum, single-crystal X-ray diffraction, thermogravimetric analysis, fluorescent spectroscopy, and powder X-ray diffraction. In complex 1, the carboxyl ligand suc^2-bridges the metal centers via bidentate and monodentate modes. The metal centers are coordinated by suc^2- to form a 2D network structure. In 2, suc^2-and L^- ligands linked the Cd（Ⅱ） ions to form a 2D framework too. Besides, the quantum-chemical calculations were finished on‘molecular fragments’ selected from the crystal structure of 1 and 2 by the PBE0/LANL2DZ method in the Gaussian16 program. The calculation results indicate the distinct covalent interaction between the coordinated atoms and Zn（Ⅱ） ion/Cd（Ⅱ） ion. CCDC: 2107594,1; 2162815,2.更多还原