A planar Iridentate pyrazole-triazine like-scorpionate compound, 2,4-bis(3,5-dimethylpyrazol-l-yl)-6-diethylamino-l ,3 ,5-triazine(bpz*eaT) and its two complexes [CuCl(bpz*eaT)EtOH]2·(CuCl4) (1) and Cu, 5Cl3(bpz*eaT) (2) were synthesized in the organic solvent system. The complexes were characterized by elemental analysis, IR, UV and fluorescence spectra, thermogravimetric analysis, X-ray powder and X-ray single crystal diffraction technology and the structural characters of the two complexes were analyzed. The structural analysis shows that bpz * eaT is in tridentate chelated coordination mode and the coordination numbers of the center metal coppers in complexes 1 and 2 are all five, exhibiting a slightly distorted pentahedron configuration. Furthermore, the stabilities and charge distribution of the complexes were calculated by quantum chemistry.%在四氢呋喃体系中合成了一个具有平面结构的三齿吡唑-三嗪(类蝎型)化合物2,4-二(3,5-二甲基吡唑)-6-二乙基胺-1,3,5-三嗪(简称bpz* eaT),并以其为配体,在无水乙醇溶剂中合成了2个新配合物[CuCl( bpz* eaT) EtOH]2·(CuC14)(1)和Cu1.5C13( bpz* eaT)(2).通过元素分析、红外光谱、紫外光谱、荧光光谱、热重分析、X射线粉末衍射以及X射线单晶衍射等方法对配合物进行了表征,分析了其光谱及结构特征.结构分析表明,bpz* eaT采取三齿螫合配位模式,配合物1和2中的铜均为五配位,形成了扭曲的四角锥构型.采用密度泛函理论(DFT)中的B3 LYP方法研究了这2个配合物的稳定性和电荷分布.
展开▼
