The field of intra- and intermolecular interactions has received a major boost in the past one decade. Significant advances in both instrumentation (for experimental purposes) and computational resources (development of theoretical models) have provided strong impetus to this area of research. The understanding of the nature, energetics and the topological characteristics of these interactions are the driving forces which govern intermolecular recognition. This is strongly dependent on the state of aggregation of the substance. The environment (solid, liquid and gas) plays an extremely crucial and subtle role in deciphering the mechanism via which molecules interact with each other. In the past two decades, there has been rigorous development in the understanding of strong hydrogen bonds. The focus has now shifted towards the quantitative assessment of weak intermolecular interactions, of the type C–H···X (X = F in particular), X···X, X(lp)···π along with σ–hole-directed intermolecular interactions involving tetrels, chalcogens, pnictogens, halogens and the aerogens. In addition, there is increasing evidence for the assessment of the relevance of π–hole-based interactions in tetrels, chalcogens, and pnictogens as well. The current perspective highlights the importance of the above-mentioned interactions and their associated electronic features. This has strong implications in the area of materials and related applied sciences with relevance towards the technological applications of these interactions in terms of understanding structure–property correlation in the mechanical, optical and electrical properties of matter.

中文翻译：

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揭示 H 键、σ-空穴和 π-空穴定向分子间相互作用在自然界中的重要性

在过去的十年中，分子内和分子间相互作用领域得到了重大推动。仪器（用于实验目的）和计算资源（理论模型的开发）的重大进步为这一研究领域提供了强大的推动力。对这些相互作用的性质、能量学和拓扑特征的理解是控制分子间识别的驱动力。这在很大程度上取决于物质的聚集状态。环境（固体、液体和气体）在破译分子相互作用的机制方面起着极其关键和微妙的作用。在过去的二十年里，对强氢键的理解有了严格的发展。现在的重点已转向对 C–H…X（特别是 X = F）、X…X、X(lp)…π 和 σ– 类型的弱分子间相互作用的定量评估。涉及 tetrels、硫属元素、pnictogens、卤素和气源的空穴定向分子间相互作用。此外，越来越多的证据表明评估基于 π-空穴的相互作用在 tetrels、硫属元素和 pnictogens 中的相关性。当前的观点强调了上述相互作用及其相关电子特征的重要性。这在材料和相关应用科学领域具有重要意义，在理解物质的机械、光学和电学性质中的结构-性质相关性方面，这与这些相互作用的技术应用相关。