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剑桥结构数据库在化学教育中的应用。

Applications of the Cambridge Structural Database in chemical education.

作者信息

Battle Gary M, Ferrence Gregory M, Allen Frank H

出版信息

J Appl Crystallogr. 2010 Oct 1;43(Pt 5):1208-1223. doi: 10.1107/S0021889810024155. Epub 2010 Aug 3.

Abstract

The Cambridge Structural Database (CSD) is a vast and ever growing compendium of accurate three-dimensional structures that has massive chemical diversity across organic and metal-organic compounds. For these reasons, the CSD is finding significant uses in chemical education, and these applications are reviewed. As part of the teaching initiative of the Cambridge Crystallographic Data Centre (CCDC), a teaching subset of more than 500 CSD structures has been created that illustrate key chemical concepts, and a number of teaching modules have been devised that make use of this subset in a teaching environment. All of this material is freely available from the CCDC website, and the subset can be freely viewed and interrogated using WebCSD, an internet application for searching and displaying CSD information content. In some cases, however, the complete CSD System is required for specific educational applications, and some examples of these more extensive teaching modules are also discussed. The educational value of visualizing real three-dimensional structures, and of handling real experimental results, is stressed throughout.

摘要

剑桥结构数据库(CSD)是一个庞大且不断增长的精确三维结构汇编,涵盖了有机化合物和金属有机化合物的大量化学多样性。基于这些原因,CSD在化学教育中有着重要用途,本文将对这些应用进行综述。作为剑桥晶体学数据中心(CCDC)教学计划的一部分,已创建了一个包含500多个CSD结构的教学子集,用于阐释关键化学概念,并且设计了一些教学模块,以便在教学环境中使用该子集。所有这些材料均可从CCDC网站免费获取,该子集可以使用WebCSD(一个用于搜索和显示CSD信息内容的互联网应用程序)进行免费查看和查询。然而,在某些情况下,特定的教育应用需要完整的CSD系统,本文也将讨论一些更广泛的教学模块示例。全文始终强调可视化真实三维结构以及处理真实实验结果的教育价值。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b2ca/2943741/a777e1263b23/j-43-01208-fig1.jpg

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