Crystalline systems can be organized from several types of intermolecular interactions, among which classical and weak H-bonds are the most common, playing a very important role in the supramolecular assembly. However, in recent years a number of works have considered the influence of the homonuclear dihydrogen interaction, which had been neglected for a long time, to describe the supramolecular assembly of single crystals. In the C₁₇H₁₇N₃O₂ azine of the present study, a nonclassical dihydrogen interactions (C–H···H–C contact) have appeared in the crystal structure with a fundamental contribution toward the stability of crystalline packing. Nonetheless, an X-ray structural analysis is not conclusive to assess the real importance of the C–H···H–C contact. In order to characterize the nature and implications of C–H···H–C contacts concomitant with the classical interactions, the crystallized compound was evaluated by Hirshfeld surface, Quantum Theory of Atoms in Molecules, natural bond orbital, and Car–Parrinello molecular dynamics. The results establish that these interactions really exist, and their extension is responsible for the cooperative effect on the stability of crystalline packing. We expect that a more thorough understanding and description of homonuclear dihydrogen interactions in the supramolecular assembly of C₁₇H₁₇N₃O₂ can assist in the crystal engineering of small molecules, offering progress on physical–chemistry parameters of biological and material processes.

中文翻译：

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单晶超分子组装中定向二氢相互作用的贡献：C ₁₇ H ₁₇ N ₃ O ₂叠氮的量子化学和结构研究

结晶体系可以由几种类型的分子间相互作用组成，其中经典和弱氢键最为常见，在超分子组装中起着非常重要的作用。然而，近年来，许多工作已经考虑了长期以来被忽视的同核二氢相互作用的影响，以描述单晶的超分子组装。在C ₁₇ H ₁₇ N ₃ O _2中在本研究的嗪中，非经典的二氢相互作用（C–H···H–C接触）已经出现在晶体结构中，对晶体堆积的稳定性起着根本性的作用。但是，不能通过X射线结构分析来评估C–H···H–C接触的真正重要性。为了表征伴随经典相互作用的C–H···H–C接触的性质和含义，通过Hirshfeld表面，分子中的原子量子理论，天然键轨道和Car-Parrinello分子对结晶的化合物进行了评估。动力学。结果表明，这些相互作用确实存在，并且它们的扩展负责对晶体堆积稳定性的协同作用。₁₇ H ₁₇ N ₃ O ₂可以协助小分子的晶体工程，为生物学和材料过程的物理化学参数提供进展。