Unveiling size-selective host-guest interaction of photoresponsive nanorings with carbon nanotubes and fullerenes.

ABSTRACT: The intricate host-guest chemistry of π-conjugated nanorings, such as [6]Cycloparaphenyleneacetylenes ([6]CPPAs) and [6]Cycloparaphenylenediazenes ([6]CPPDs), has emerged as a focal point in the study of advanced materials due to their versatile applications in molecular electronics, chiroptical switches, and energy storage. This research presents a novel theoretical framework for understanding the size-selective supramolecular interactions between the nanorings and a range of guest molecules, including armchair-type carbon nanotubes [(3,3), (4,4), (5,5)] and fullerenes (C₆₀ and C₇₀). Utilizing the density functional theory (DFT), i.e., M06-2X/6-31G(d) level with Grimme's dispersion correction, we evaluate interaction energies, binding constants (K_a), elect

SUBMITTER: R S 

PROVIDER: S-EPMC12331914 | biostudies-literature | 2025 Aug

REPOSITORIES: biostudies-literature