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首页> 外文期刊>Crystal growth & design >Comparison of polymorphic molecular crystal structures through Hirshfeld surface analysis
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Comparison of polymorphic molecular crystal structures through Hirshfeld surface analysis

机译：通过Hirshfeld表面分析比较多态分子晶体结构

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Graphical tools based on Hirshfeld surfaces and two-dimensional (2D) fingerprint plots are shown to be valuable for visualizing and analyzing intermolecular interactions in polymorphs of molecular crystals and make the task of polymorph comparison easier and considerably faster. This is the direct result of the underlying principle behind the Hirshfeld surface, which embraces a "whole of structure" view of intermolecular interactions, rather than concentrating exclusively on assumed important (i.e., short) interactions. The subtle relationships between polymorphs of tetrathiafulvalene and p-dichlorobenzene are more easily discernible through comparison of Hirshfeld surfaces and fingerprint plots, rather than solely through conventional structure viewing, and differences and similarities among clearly distinct polymorphs of oxalic acid, terephthalic acid, and p-dichlorobenzene more readily emerge and can be easily catalogued in terms of specific atom center dot center dot center dot atom interaction types. Conformational polymorphism makes the comparisons more challenging, and Hirshfeld surfaces provide sufficient information for piracetam, while for ROY (5-methyl-2-((2-nitrophenyl)amino)-3-thiophenecarbonitrile, nicknamed ROY due to its red, orange, and yellow crystal forms) fingerprint plots are preferred, summarizing the major features of each crystal structure in a single, colored 2D plot. In addition to the successful applications to polymorph discrimination, improvements to the Hirshfeld surface approach are identified, the most notable being the breakdown of 2D fingerprint plots into specific atom center dot center dot center dot atom contacts in the crystal.
机译：已显示基于Hirshfeld表面和二维（2D）指纹图的图形工具对于可视化和分析分子晶体多晶型物之间的分子间相互作用非常有价值，并且使多晶型物比较的任务变得更加轻松快捷。这是Hirshfeld表面背后的基本原理的直接结果，该原理包含了分子间相互作用的“整个结构”观点，而不是仅仅专注于假定的重要（即短时间）相互作用。通过比较Hirshfeld表面和指纹图谱，而不是仅通过常规结构观察，可以更容易地辨别四硫富瓦烯和对二氯苯多晶型之间的微妙关系，而草酸，对苯二甲酸和对苯二酚的明显不同的多晶型之间的差异和相似性也很相似二氯苯更容易出现，并且可以根据特定的原子中心点中心点中心点原子相互作用类型轻松分类。构象多态性使比较更具挑战性，Hirshfeld表面为吡乙酰胺提供了足够的信息，而ROY（5-甲基-2-（（2-硝基苯基）氨基）-3-噻吩甲腈，因其红色，橙色和红色而被昵称为ROY）提供了足够的信息。最好使用指纹图，在单个彩色2D图中总结每个晶体结构的主要特征。除了成功地应用于多晶型判别之外，还确定了对Hirshfeld表面方法的改进，最值得注意的是将2D指纹图分解为晶体中特定的原子中心点中心点中心点原子接触。

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