利用计算机软件绘制晶体结构图——以锰配合物为例  

The Crystal Structure of Graph Drawing by Computer Software-in the Case of Mn Complex

作　　者：刘伟[1] 闫丽[2] 

机构地区：[1]吉林师范大学计算机学院,吉林四平136000 [2]吉林师范大学化学学院,吉林四平136000

出　　处：《吉林师范大学学报（自然科学版）》2015年第3期144-147,共4页Journal of Jilin Normal University:Natural Science Edition

基　　金：国家自然科学基金项目(20971019);吉林省科学技术厅科研基金项目(20130522071JH);吉林省教育厅项目(中教科合字[2015]第217号)

摘　　要：物质的结构决定性质,探索新的合成方法与合成结构新颖,具有分子美学或实际用途的新型分子等方面的研究,一直是化学工作者研究的最重要的领域.探测物质结构的方法有很多种,其中X射线单晶结构分析已经成为十分常用且使用方便的研究方法.利用SHELEX软件解析结构,并利用Diamond等计算机软件将结构具体直观化具有重要的意义,本文着重研究在单晶结构解析之后如何用Diamond软件将图型直观化,并结合具体的实例,讨论了在使用Diamond软件时绘制分子结构图时一些需要注意的问题,对于晶体结构解析具有一定的帮助.The structure of materials determines the nature and use of substance .The exploration of new synthesis methods and design new material with molecular aesthetic or practical use of new moleculars was the most important areas of research .There are many kinds of methods to detect the structure of materials ,and the analysis of X-ray single crystal diffraction has become a very common and convenient method .Using SHELEX software to analysis crystal structures and Diamond software to draw crystal structure is of great significance .In this paper , the problem of how to use Diamond software to draw crystal structure after single crystal structure analysis was discussed ,and some problems in drawing molecular structure in the use of Diamond software were also discussed by combining with concrete examples .It would be helpful for crystal structure analysis .

关 键 词：Diamond软件 晶体结构 案例分析 

分 类 号：TP31[自动化与计算机技术—计算机软件与理论]