Citation: SUN Lin, LIU Huai-Xian, ZHOU Hui-Liang, LIU Xiang-Yu, SONG Wei-Ming, LI Bing, HU Qi-Lin. 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[J]. Chinese Journal of Inorganic Chemistry, ;2015, (6): 1207-1214. doi: 10.11862/CJIC.2015.172 shu

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

1.
School of Chemistry and Chemical Engineering, Ningxia University, Yinchuan 750021, China

Corresponding author: LIU Xiang-Yu,
Received Date: 24 January 2015
Available Online: 13 April 2015
Fund Project: 国家自然科学基金(No.21463020、21263019) (No.21463020、21263019)宁夏自然科学基金(No.NZ13029)资助项目。 (No.NZ13029)

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.
- 1H-3-(3-pyridyl)-5-(3'-pyridyl)-1,2,4-triazole;theoretical calculation;coordination compound;crystal structure;thermostability
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沈阳化工大学材料科学与工程学院沈阳 110142