The study of the high-pressure behavior of molecular crystals helps find limits of their stability, as well as obtain previously unknown new phases. This may result in the creation of new materials and their forms for a variety of applications: pharmaceutics, optoelectronics, etc. Nevertheless, until recently, there was no practical unified scheme for high-pressure studies of organic molecules, paying close attention to various inter- and intramolecular interactions. In this work, we compare different computational methods for the high-pressure research of molecular crystals in terms of the energy of particular interactions. Tolazamide polymorphs are taken as a representative system. It is shown that not only “structure-forming” interactions, e.g. H-bonds and stacking interactions, but also multiple van der Waals interactions should be taken into account. Moreover, we compare two different concepts for studying particular H-bonds in terms of absolute and relative energies, showing their importance in understanding the high-pressure behavior of tolazamide polymorphs. Finally, several important details about the high-pressure research of organic crystals at a molecular level by computational methods are formulated.

中文翻译：

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在分子水平上揭示有机晶体高压行为的不同计算方法的比较。托拉扎胺多晶型物的案例研究

对分子晶体高压行为的研究有助于发现其稳定性的极限，并获得以前未知的新相。这可能会导致为各种应用创造新材料及其形式：制药、光电子等。 然而，直到最近，有机分子的高压研究还没有实用的统一方案，密切关注各种相互作用。 - 和分子内相互作用。在这项工作中，我们根据特定相互作用的能量比较了用于分子晶体高压研究的不同计算方法。Tolazamide 多晶型物被视为一个代表性系统。结果表明，不仅“结构形成”相互作用，例如氢键和堆积相互作用，但也应考虑到多个范德瓦尔斯相互作用。此外，我们比较了在绝对和相对能量方面研究特定 H 键的两个不同概念，表明它们在理解 tolazamide 多晶型物的高压行为中的重要性。最后，阐述了通过计算方法在分子水平上对有机晶体进行高压研究的几个重要细节。