The Hunter Falls Prey: Photoinduced Oxidation of C(60) 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Perfluorocycloparaphenylenes (PFCPPs) are cycloparaphenylenes (CPPs) in which all hydrogen atoms have been replaced by fluorine atoms.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 C(60) fullerene. Its unique feature is the favorable electron transfer from C(60) to the host molecule. The photooxidation of C(60) is predicted to occur on a sub‐nanosecond timescale. The PF[10]CPP⊃C(60) dyad is the first nanoring‐fullerene complex in which C(60) acts as an electron donor in the photoinduced charge separation.