【摘要】 在水热条件下以吡啶-2,6-二羧酸和哌嗪作为配体合成了一种新的镨（Ⅲ）配合物:（H₂pipz）_1.5[Pr（pdc）₃]·7H₂O(1,pdc^2-=吡啶-2,6-二羧酸根;pipz=哌嗪),并借助红外光谱、元素分析和X射线单晶衍射对其进行了结构表征,进而采用密度泛函理论（DFT）方法探究了配合物1的基本结构单元的电子结构。此外,抗肿瘤实验表明配合物1对K562(IC₅₀=（61.3±10.20）μg·mL^-1)和OE-19细胞(IC₍50(=（15.9±3.24）μg·mL^-1)均表现出较强的细胞毒性,尤其是对OE-19细胞具有更强的抑制效果。更多还原

【Abstract】 A novel Pr（Ⅲ）-based co-crystal complex,（H₂ pipz）_1.5[Pr（pdc）₃]·7 H₂ O(1,pdc^2-=pyridine-2,6-dicarboxylate and pipz=piperazine) has been synthesized under hydrothermal condition.Infrared（IR） spectroscopy,elemental analysis,and X-ray single-crystal diffraction were carried out to determine the composition and crystal structure of complex 1.To deeply reveal the electronic structure of complex 1,density functional theory（DFT） calculations were employed to investigate the electrostatic potential（ESP） and frontier molecular orbitals（FMO） of the structural unit[Pr（pdc）₃]^3-.More importantly,the antitumor test showed that complex 1 exhibited good cytotoxic activity against K562(IC₅₀=（61.3±10.2） μg·mL^-1) and OE-19 cells(IC50=（15.9±3.2） μg·mL^-1),especially more effective against OE-19 cells.CCDC:1834053.更多还原