| 以二羧酸二苯甲醚和吡啶基三唑为配体构筑的钴(Ⅱ)配合物的合成、结构、热稳定性及DFT计算 | |
| Synthesis, Structure, Thermostability and DFT Calculations of a Cobalt(Ⅱ) Coordination Compound Comstructed by Oxybis(benzoic acid) and Pyridyl-triazole | |
| 摘要: 基于V型配体4，4’-二羧酸二苯甲醚(H2oba)和刚性配体3-(3吡啶基)-5-(4’吡啶基)-1-H-1，2，4三唑(3，4’-Hbpt)，在水热条件下与醋酸钴制备了一种新的配位聚合物[Co(oba)(3，4’-Hbpt)]·H2O，并对其进行X-射线单晶衍射、热重分析、元素分析和红外光谱表征。配合物为单斜晶系，P21/c空间群，完全脱质子的oba2-配体的2个羧基连接Co(Ⅱ)离子形成八元环，3，4’-Hbpt配体和H2oba桥连2个Co(Ⅱ)形成二十五元环。相邻的八元环和二十五元环进一步通过oba2-作支柱连接，形成了二维的层-孔结构。采用密度泛函理论(DFT)方法，在B3LYP/6-31* G(d)和6-31** G(d，p)水平上对配体H2oba结构进行优化计算，探讨了其稳定性，前线轨道以及最优构型，计算结果与化合物1中H2oba的构象一致。 | |
| 关键词: 4,4’-二羧酸二苯甲醚 3-(3-吡啶基)-5-(4-吡啶基)-1-H-1,2,4三唑 晶体结构 理论计算 | |
| 基金项目: 宁夏自然科学基金(No.NZ12118)，国家自然科学基金(No.21263019)及宁夏大学自然科学基金(No.ZR1104)资助项目。 | |
| Abstract: 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 oba2- to form an 8-membered ring. Then, oba2-, 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 oba2- 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. | |
| Keywords: 4,4’-oxybis(benzoic acid) 3-(3-pyridyl)-5-(4’-pyridyl)-1-H-1,2,4-triazole crystal structure theoretical calculation | |
| 投稿时间：2013-04-11 修订日期：2013-11-08 | |
| 摘要点击次数: 2233 | |
| 全文下载次数: 2216 | |
| 王俊梅,李冰,孙琳,李婷,周慧良,任建林,胡奇林.以二羧酸二苯甲醚和吡啶基三唑为配体构筑的钴(Ⅱ)配合物的合成、结构、热稳定性及DFT计算[J].无机化学学报,2014,30(3):683-688. | |
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