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

Based on the versatile ligand 1H-3-(3-pyridy1)-5-(3'-pyridy1)-1,2,4-triazole (3,3'-Hbpt, (1), a coordination polymer, [Co(3,3'-Hbpt)(2)(H2O)(4)]center dot(ad) center dot 6H(2)O (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.