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Perfluorocycloparaphenylenes (PFCPPs) are cycloparaphenylenes (CPPs) in which all hydrogen atoms have been replaced by fluorine atoms.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. Quantum‐chemical modeling of photoinduced electron transfer processes in PF[10]CPP⊃C60 reveals that well‐known electron acceptor C60 can donate electron to fully fluorinated carbon nanoring. This charge separation process is thermodynamically favorable and significantly faster than charge recombination.