This perspective focuses on the crucial role that energy decomposition schemes play in elucidating the physical nature of non-covalent interactions in supramolecular systems, particularly from the point of view of host–guest systems stabilized by non-covalent interactions, which are fundamental to molecular recognition. The findings reported here reveal the robustness and practical application of methods such as EDA-NOCV in rationalizing molecular recognition situations in systems such as calixarenes, cyclophanes and other box-shaped hosts, capable of incorporating different chemical species as anions and PAHs. We expect that the discussed cases in this perspective can be viewed as an initial assessment for the multidimensional nature of the weak interactions underlying supramolecular aggregations, which can be recognized in a plethora of different structures constantly synthesized and characterized by chemists around the world.

中文翻译：

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能量分解方案对合理化主客互动的有用性

该观点着眼于能量分解方案在阐明超分子系统中非共价相互作用的物理性质方面所起的关键作用，特别是从通过非共价相互作用稳定的宿主-客体系统的角度出发，这是分子识别的基础。此处报道的发现揭示了诸如EDA-NOCV之类的方法在合理化分子系统中的分子识别情况的鲁棒性和实际应用，该系统例如杯芳烃，环烷和其他盒形宿主，能够结合不同的化学物种，如阴离子和PAHs。我们希望以这种角度讨论的案例可以看作是对超分子聚集基础弱相互作用的多维性质的初步评估，