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.
出处
《武汉理工大学学报》
CAS
北大核心
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)
