The reactivity of the bonds in fullerenes is crucial for their chemical modification of their structures. Recent studies demonstrate that fullerenes can be encapsulated as guest molecule in conjugated [n]cyclodibenzopentalene nanohoop, forming intriguing host-guest systems with potential applications in organic material. In this study, the influence of encapsulating C60 and C70 fullerenes in a [4] cyclodibenzopentalene nanohoop on their bond reactivity is theoretically investigated. The binding energy of the complex of nanohoop and C60 is 2.7 kcal mol-1 higher than that of the nanohoop and C70, highlighting a substantial interaction. However, the differences in bond reactivity between encapsulated and isolated C60 and C70 is relatively small, due to interaction-induced effects from the nanohoop. To understand the origin of these observations, the distortion/interaction analysis was performed . These findings provide insight into how encapsulation affects fullerene reativity and contribute to the broader understanding of weak interactions in supramolecular systems. , The present study on fullerene-nanohoop host-guest system offers new insights into intermolecular weak interactions and enhances our understanding of structural and energetic aspects of molecular recognition and self-assembly in suppramolecular chemistry.
Keywords: Diels–Alder reaction mechanisms; [n]cyclodibenzopentalene nanohoop; distortion‐interaction models; fullerenes.
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