| 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 | |
| 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 | |
| 摘要: 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。 | |
| 关键词: 1H-3-(3-吡啶基)-5-(3'-吡啶基)-1,2,4-三唑 理论计算 配位化合物 晶体结构 热稳定性 | |
| 基金项目: 国家自然科学基金(No.21463020、21263019)和宁夏自然科学基金(No.NZ13029)资助项目。 | |
| Abstract: 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. | |
| Keywords: 1H-3-(3-pyridyl)-5-(3'-pyridyl)-1,2,4-triazole theoretical calculation coordination compound crystal structure thermostability | |
| 投稿时间：2015-01-24 修订日期：2015-04-13 | |
| 摘要点击次数: 1823 | |
| 全文下载次数: 2107 | |
| 孙琳,刘怀贤,周惠良,刘翔宇,宋伟明,李冰,胡奇林.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[J].无机化学学报,2015,31(6):1207-1214. | |
| 查看全文 查看/发表评论 下载PDF阅读器 | |
| Support information: 相关附件： file150054_Supporting information.doc | |
|
| |
|
| |
|
| |