Confinement effects on the structure and reactivity of encapsulated buckybowls in cycloparaphenylene

Chem Commun (Camb). 2024 Jun 18;60(50):6451-6454. doi: 10.1039/d4cc01662a.

Abstract

We theoretically investigated the host-guest chemistry between belt-like cycloparaphenylenes (CPPs) and entrapped bowl-shaped sumanene and corannulene. Density functional theory calculations show that the buckybowls can be stabilized in a CPP host with an appropriately sized cavity (e.g., [10]CPP) through multi-site CH-π interactions. Arising from the confined intermolecular interactions within the cavity, the restrictive buckybowls display novel reactivity distinct from that in their free state.