Mercury软件在配位化学教学中的应用

Application of Mercury Software in Teaching of Coordination Chemistry

以配合物Zn(2,4′-bpt)2(H2O)晶体结构为例,探讨了Mercury软件在配位化学教学中的应用。首先在构建零维晶体结构基础上,通过氢键连接形成一维链,明确了该配合物的结构特点;其次,测量了键长、键角和二面角等,定量地解释了化学键参数信息;最后,结合配合物粉末衍射实验数据与模拟数据对比,分析了样品的纯度。Mercury软件可在微观结构层次实现配合物在多维空间排列组合的可视化展示,使学生直观地理解配合物结构的抽象概念。

Based on the complex Zn(2,4′-bpt)2(H2O) in this text, the Mercury software was introduced in coordination chemistry teaching progress to clarified the structural characters. Firstly, the one-dimensional supramolecular chains are formed by hydrogen bonds from the zero-dimensional crystal structure. Secondly, bond length, bond angle and dihedral angle were measured to explain chemical bond parameters quantitatively. Ultimately, the purity of the complex was analyzed by comparing the experimental data of powder diffraction with the simulated data. Mercury software could realize the visualization display of the arrangement and combination of complexes in multi-dimensional space at microstructure level, which help students to understand the abstract concepts and theories of complex structure intuitively.