类蝎型铜配合物的合成、结构及光谱特征

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2·(CuCl4)(1)和Cu1.5Cl3(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采取三齿螯合配位模式, 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B3LYP方法研究了这2个配合物的稳定性和电荷分布.

Syntheses, Structures and Spectra Studies of Like-scorpionate Copper Complexes

A planar tridentate pyrazole-triazine like-scorpionate compound, 2,4-bis(3,5-dimethylpyrazol-1-yl)-6-diethylamino-1,3,5-triazine(bpz*eaT) and its two complexes 2?(CuCl4)(1) and Cu1.5Cl3(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 calcula-ted by quantum chemistry.)