Citation: WANG Jun-Mei, LI Bing, SUN Lin, LI Ting, ZHOU Hui-Liang, REN Jian-Lin, HU Qi-Lin. Synthesis, Structure, Thermostability and DFT Calculations of a Cobalt(Ⅱ) Coordination Compound Comstructed by Oxybis(benzoic acid) and Pyridyl-triazole[J]. Chinese Journal of Inorganic Chemistry, ;2014, 30(3): 683-688. doi: 10.11862/CJIC.2014.119 shu

Synthesis, Structure, Thermostability and DFT Calculations of a Cobalt(Ⅱ) Coordination Compound Comstructed by Oxybis(benzoic acid) and Pyridyl-triazole

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

Received Date: 11 April 2013
Available Online: 8 November 2013
Fund Project: 宁夏自然科学基金(No.NZ12118) (No.NZ12118)国家自然科学基金(No.21263019) (No.21263019)宁夏大学自然科学基金(No.ZR1104)资助项目。 (No.ZR1104)

A new coordination polymer, [Co(oba)(3,4'-Hbpt)]·H₂O (H₂oba=4,4' -oxybis (benzoic acid) and 3,4'-Hbpt=3-(3-pyridyl)-5-(4'-pyridyl)-1-H-1,2,4-triazole), was prepared in the presence of V-shaped ligand H₂oba, rigid ligand 3,4'-Hbpt and cobalt acetate by hydrothermal reactions. The title complex was characterized by single-crystal X-ray diffraction, thermogravimetric analyses, elemental analysis and IR spectroscopy. It belongs to monoclinic system, space group P2₁/c. In the complex, the Co(Ⅱ) ions are linked by two carboxylate groups from protonated V-shaped oba^2- to form an 8-membered ring. Then, oba^2-, 3,4'-Hbpt connect adjacent Co(Ⅱ) ions to form a 25-membered ring. Furthermore, the adjacent eight-membered and 25-membered rings are connected by oba^2- pillars to form a 2D layer-hole in the structure. In addition, theoretical calculation based on density functional theory (DFT) at B3LYP/6-31G^*(d) and 6-31G^**(d,p) level is also employed to explicate the most optimized conformation, and investigate stability, frontier orbitals and the optimal configuration of H₂oba, which is corresponded with experimental conformation. CCDC: 930887.
- 4,4’-oxybis(benzoic acid);3-(3-pyridyl)-5-(4’-pyridyl)-1-H-1,2,4-triazole;crystal structure;theoretical calculation
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沈阳化工大学材料科学与工程学院沈阳 110142