This study examines the shapes and dimensions of cavities defined by well-designed molecular structures. We discuss our work on creating custom cavities using calix5arenes. The shapes and dimensions of these cavities are precisely determined to selectively interact with specific guest molecules. We demonstrate that strategic design leads to strong binding, guest selectivity, and responsiveness to stimuli. These results highlight the importance of cavity customization in advancing host-guest systems for potential applications in molecular recognition and supramolecular materials.
Hirao et al. (Thu,) studied this question.