1H-3-(3-吡啶基)-5-(3′-吡啶基)-1,2,4-三唑的钴(Ⅱ)配合物的合成、晶体结构、热稳定性及配体的DFT计算（英文）

A Cobalt(Ⅱ) Coordination Compound with 1H-3-(3-Pyridyl)-5-(3′-pyridyl)-1,2,4-triazole:Synthesis, Crystal Structure, Thermostability and DFT Calculation of Ligand

合成了一个多功能的配体1H-3-(3-吡啶)-5-(3′-吡啶)-1,2,4-三唑(3,3′-Hbpt,1)并得到了配体的晶体结构,运用DFT理论计算了配体的最优构型、优势构象和电荷分布。在此基础上,水热合成了一个配位化合物:[Co(3,3′-Hbpt)2(H2O)4]·(ad)·6H2O(2)(ad=己二酸),结构分析表明配合物2是零维单核化合物,它的三维超分子结构是由分子间氢键连接而成,其中包含着由游离的己二酸分子填充的矩形孔道。值得注意的是,配体在配合物中的几何结构和构象与理论计算的结果一致。另外,利用热重分析研究了配合物2的热稳定性。

Based on the versatile ligand 1H-3-（3-pyridyl）-5-（3′-pyridyl）-1,2,4-triazole（3,3′-Hbpt,（1）, a coordination polymer, [Co（3,3′-Hbpt）2（H2O）4]·（ad）·6H2O（2）, has been hydrothermally isolated（ad =adipate）. The crystal structure of ligand has been investigated. Density functional theory（DFT） is employed to explicate the optimized geometry, preferred conformation and electronic properties of 3,3′-Hbpt ligand. Structural analysis reveals that compound 2 is a zero-dimensional mononuclear molecule, and the 3D supramolecular network is constructed through hydrogen-bonding interactions, in which the rectangular channels are filled by free adipate anions. Notably, the geometry and conformation of the ligand in compound 2 are corresponding with the calculated results. In addition, thermostability of compound 2 is investigated by TG. CCDC： 1028283, 1;1002548, 2.