The Hunter Falls Prey: Photoinduced Oxidation of C₆₀ in Inclusion Complex with Perfluorocycloparaphenylene

Perfluorocycloparaphenylenes (PFCPPs) are cycloparaphenylenes (CPPs) in which all hydrogen atoms have been replaced by fluorine atoms. Like CPPs, PFCPPs are highly strained, hoop-shaped π-conjugated molecules. In this article, we report a computational modeling of photoinduced electron transfer processes in the inclusion complex of PF[10]CPP with C₆₀ fullerene. Its unique feature is the favorable electron transfer from C₆₀ to the host molecule. The photooxidation of C₆₀ is predicted to occur on a sub-nanosecond timescale. The PF[10]CPP⊃C₆₀ dyad is the first nanoring-fullerene complex in which C₆₀ acts as an electron donor in the photoinduced charge separation.