3-(2-吡啶基)-5-(3-吡啶基)-1-H-1,2,4-三唑钴配合物的合成、结构、热稳定性及DFT计算  

Synthesis,Structure,Thermostabitity and DFT Calculations of a Cobalt(Ⅱ)Coordination Polymer with 3-(2-pyridyl)-5-(3-pyridyl)-1-H-1,2,4-triazole as Ligand

作　　者：周惠良[1] 孙琳[1] 李冰[1] 胡奇林[1] 

机构地区：[1]宁夏大学化学化工学院,银川750021

出　　处：《武汉理工大学学报》2015年第7期13-19,共7页Journal of Wuhan University of Technology

基　　金：国家自然科学基金(21463020)

摘　　要：基于3-(2-吡啶基)-5-(3-吡啶基)-1-H-1,2,4-三唑(2,3′-Hbpt),采用水热法合成了一个新的钴基配合物[Co2(2,3′-bpt)4](化合物1)。通过元素分析,红外光谱和X射线单晶衍射对其组成、结构进行了研究。化合物1属于三斜晶系,P-1空间群,脱质子的配体2,3′-bpt-通过单齿和双齿螯合方式参与配位,形成二维平面结构。此外,通过热重分析研究了化合物1的热稳定性。采用密度泛函理论,在B3lyp/6-31G**水平上对有机配体2,3′-Hbpt的结构进行优化计算,探讨了其最优构型及配位模式。配体在化合物1中的构象与几何结构与计算结果相一致。Based on the ligand 3-（2-pyridyl）-5-（3-pyridyl）-1-H-1,2,4-triazole（2,3′-Hbpt）,a new coordination compound[Co2（2,3′-bpt）4]was constructed by hydrothermal reation.The title complex was characterized by single crystal X-ray diffraction analysis,infrared spectrum,and elemental analyses.Compound 1crystallizes in the triclinic system,space group P-1,the 2Dstructure of complex 1was constructed due to 2,3′-Hbpt in momodentate and bidentate fashion.In addition,thermostability of complex 1was investigated by TG.Theoretical calculation based on density functional theory at B3lyp/6-31G＊＊level was also employed to explicate the optimal configuration and the coordination mode of 2,3′-Hbpt.Notably,the geometry and conformation of the ligand in complex 1are in accordance with the calculated results.

关 键 词：3-(2-吡啶基)-5-(3-吡啶基)-1 2 4-三唑 晶体结构 热稳定性 密度泛函理论 

分 类 号：O621.15[理学—有机化学]