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基于3-(2-吡啶基)-5-(3-吡啶基)-1-H-1,2,4-三唑(2,3′-Hbpt),采用水热法合成了一个新的钴基配合物[Co2(2,3′-bpt)4](化合物1)。通过元素分析,红外光谱和X射线单晶衍射对其组成、结构进行了研究。化合物1属于三斜晶系,P-1空间群,脱质子的配体2,3′-bpt-通过单齿和双齿螯合方式参与配位,形成二维平面结构。此外,通过热重分析研究了化合物1的热稳定性。采用密度泛函理论,在B3lyp/6-31G**水平上对有机配体2,3′-Hbpt的结构进行优化计算,探讨了其最优构型及配位模式。配体在化合物1中的构象与几何结构与计算结果相一致。
Based on 3- (2-pyridyl) -5- (3-pyridyl) -1-H-1,2,4-triazole (2,3’-Hbpt), a new cobalt Base complex [Co2 (2,3’-bpt) 4] (compound 1). Its composition and structure were studied by elemental analysis, IR and single crystal X-ray diffraction. Compound 1 belongs to the triclinic system. The P-1 space group and the deprotonated ligand 2,3’-bpt- participate in the coordination through monodentate and bidentate chelation to form a two-dimensional planar structure. In addition, the thermal stability of Compound 1 was investigated by thermogravimetric analysis. The density functional theory (B3LYP / 6-31G **) was used to optimize the structure of 2,3’-Hbpt and its optimal configuration and coordination mode were discussed. The conformation and geometry of the ligand in compound 1 are consistent with the calculated results.