A detailed study of noncovalent interactions between carbon nanorings, namely, [12]cycloparaphenylene ([12]CPP) and perfluoro[12]cycloparaphenylene (PF[12]CPP), and fullerenes using density functional theory.
DFT calculations proved that buckybowls can be stabilized in a cycloparaphenylene host through multi-site CH–π interactions and the restrictive buckybowls display novel reactivity distinct from that in their free state.
We compare the stability of [n]cycloparaphenylene ([n]CPP)-based host–guest complexes with Li+@C60 and C60 in the gas and solution phase. Our experiments reveal a significant increase in stability for the complexes featuring [9–12]CPP with Li+@C60.
Among [9–11]CPPs, [10]CPP is the most ideal fullerene encapsulator. With the increase of the CPP ring size, the polarizability values and second hyperpolarizability values of [9–11]CPP⊂C60 increase gradually.
Cycloparaphenylenes (CPPs) possess a promising radial π-system with size-dependent photophysics and a unique curved cavity, facilitating their utility in chiral materials, supramolecular chemistry, and optoelectronic devices.