摘要
采用水热法合成了配合物[Mn(phen)2(H2O)2][NbOF5],通过单晶X射线衍射测定了其结构,对配合物进行了元素分析、红外和热重表征。在实验的基础上,采用Gaussian-03w对配阴离子进行了全几何优化和后续计算。Nb和Mn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。
Complex [ Mn （phen）2 （ H2 O） 2 ] [ NbOF5 ] is synthesized via hydrothermal reactions. Its structure is determined by single crystal X - ray diffraction analysis. And its constituent is proved by elemental analysis, IR spectra and thermal analysis. On the basis of the experiment results,the anion is computed by Gaussian -03w. Mn and Nb ions are both at the center of the malformed octahedron. The charge on O3 and F5 atoms are among the most, but they don t act as bringing atoms.
出处
《榆林学院学报》
2008年第2期52-54,56,共4页
Journal of Yulin University
关键词
混金属配合物
晶体结构
理论计算
mixed - metal complex
crystal structure
theoretical computation
