摘要
配位聚合物在气体存储、分子识别、磁性、非线性光学、电学等方面表现出非常广阔的应用前景,因而成为化学、材料等领域的研究热点.物质的结构决定性质,性质和性能则是物质结构的反应.只有充分了解配位聚合物的空间结构,才能设计出性能优良的功能化材料.目前X-射线单晶结构分析方法是探测物质结构最常用的研究方法.根据晶体衍射数据,利用SHELEX软件解析结构,并利用Diamond等计算机软件将晶体数据通过结构图直观化地表达出来具有非常重要的意义.本文着重研究在单晶结构解析之后如何用Diamond软件将图形直观化,并以锰配位聚合物为实例,讨论了如何利用Diamond软件作图,并提出绘制分子结构图时一些需要注意的问题,希望对初学者解析晶体结构具有一定的帮助.
Coordination polymers have been widely used in many fields,such as gas storage,molecular recognition,magnetism,nonlinear optics,electricity and so on. Material's structure determines the nature and use of substance,and the physical property is the response of the structure. Only fully understand the structure of the material,we can understand the properties of matter,and design new materials. There are many methods for detecting material structure,the analysis of X-ray structure has become the most commonly used and convenient method. According to the crystal diffraction data,using SHELEX software analysis structure,and use Diamond software to obtain crystal structure has very important significance. This paper focuses on how to use Diamond software to visualize pattern after single crystal structure analysis. We combine with concrete examples,discuss some problems in drawing molecular structure in the use of Diamond software. We hope it will be helpful for crystal structure analysis.
出处
《白城师范学院学报》
2017年第4期21-25,共5页
Journal of Baicheng Normal University
基金
国家自然科学基金项目(21406085)
吉林省科学技术厅科研基金项目(20130522071JH)
