【摘要】 目的研究在铌-过渡金属混合配合物中,阴离子[NbOF5]2-所起的作用和其电子结构。方法采用水热法合成配合物[Zn(phen)2(H2O)2][NbOF5],通过单晶X射线衍射测定其结构,对配合物进行元素分析、红外、紫外可见和热重表征。在实验的基础上,采用Gaussian-03w和DV-Xα对配合物和阴离子进行全几何优化和后续计算。结果Nb和Zn离子均处于畸变的八面体配位环境。O3和F5带的负电荷最多,但O3和F5并未充当桥联原子。结论阴离子[NbOF5]2-具有起桥联作用的内因,但能否桥联还与反应介质及其用量有关。更多还原

【Abstract】 Aim To study the anion 2-plays in niobium-transition metals mixed complexes and its electronic structure.Methods Complex [Zn（phen）2（H2O）2][NbOF₅] was synthesized via hydrothermal reactions.Its structure was determined by single crystal X-ray diffraction analysis.The constitute of the complex was proved by elemental analysis,IR spectra,UV-vis spectra and thermal analysis.On the basis of the experiment,the complex and the anion were computed by Gaussian-03w and DV-Xα.Results Zn and Nb ions are both at the center of the malformed octahedron.The charge on O3 and F5 atoms are the most,but they don’t act as bridging atoms.Conclusion The anion 2-has the essence to bridge,but whether it links other atoms or don’t also depends on the solvent and its dosage.更多还原