基于锰配合物为例分析计算机软件绘制晶体结构图可行性

Crystal Structure Figure Feasibility of Computer Software Draws in Mn-Complex

过度金属配合物因具备灵活多变的配位结构及稳定的化学性质而成为磁性、催化及光学材料等领域中的应用重点,但是其晶体结构的复杂性和抽象性,增加了配合物设计合成的难度,而X射线单晶结构分析利用SHELEX软件解析结构,并通过Diamond软件将微观的晶体结构转化为形象、直观的符号语言,是最常用的晶体结构解析方法。以锰配合物为实例,通过其合成过程及晶体结构测定来获取晶体结构数据,并应用Diamond软件完成晶体结构的图型可视化,有效验证了计算机软件在晶体结构图绘制中的可行性。

Excessive metal complex has flexible and changeable distribution structure and the stable chemical nature. It will become magnetic,catalytic and optical,with field in application focus. Its crystal structure of complexity and abstract characters will increase to real design synthesis of difficulty. Through an analysis of X-ray crystal structure, we are using SHELEX software analytical structure to get Diamond software converted in microscopic crystal structure images. Visual sign language is the most common method of crystal structure. We take manganese complexes as an example. By its synthesis and crystal structure determination of crystal structure data,we have obtained crystal structure of Diamond software-visual. The computer software is available in the Crystal structure of the feasibility of mapping.