A method for clear visualization of the variation of noncovalent interactions in crystal structures of conformational polymorphs is developed and introduced. The first stage of the method establishes the characteristics of all, without exception, noncovalent interactions in all crystal structures under discussion. This is possible using a strict and objective method of construction of Voronoi–Dirichlet polyhedra within the framework of the stereoatomic model of crystal structures. The second stage of the method then involves plotting of diagrams, showing the relation between parameters characterizing interatomic interactions and chosen geometric parameters of molecules. Application of the title method to highly polymorphic systems of ROY and flufenamic acid allows several imperceptible features of real crystal structures to be revealed and determines the value of different types of interactions in their conformational polymorphs. The method is universal as it can be readily adapted to any system of crystal structures in which noncovalent interactions change as a function of any parameters. Employment of the title method along with quantum chemical calculations offers opportunities for the correlation of potential energy of crystalline materials with noncovalent interactions in their structures, which is a giant step forward towards a more complete understanding of the relationship between the structure and properties of compounds.

中文翻译：

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一种可视化构象多晶型物晶体结构中非共价相互作用变化的方法。

开发并介绍了一种清晰可视化的构象多晶型晶体结构中非共价相互作用变化的方法。该方法的第一阶段将确定所有晶体结构中所有非共价相互作用的特征，无一例外。在晶体结构的立体原子模型的框架内，使用严格而客观的Voronoi？Dirichlet多面体构造方法是可能的。然后，该方法的第二阶段包括绘制图表，显示表征原子间相互作用的参数与分子的选定几何参数之间的关系。将标题方法应用于ROY和氟虫酸的高度多晶型体系可以揭示真实晶体结构的几个不可觉察的特征，并确定其构象多晶型中不同类型相互作用的值。该方法是通用的，因为它可以容易地适用于非共价相互作用随任何参数变化的任何晶体结构系统。标题方法的应用以及量子化学计算为晶体材料的势能与结构中非共价相互作用的关联提供了机会，这是朝着更全面地理解化合物的结构与性质之间的关系迈出的巨大一步。