Photoinduced electron transfer in host–guest complexes of double nanohoops

The chemistry of hoop-shaped π-conjugated molecules has increased dramatically in recent years. We present here a computational modeling of photoinduced electron transfer processes in a series of host–guest complexes of Twin1 , Twin2 , and Twin3 double nanohoops with C 60 fullerene. According to our findings, charge transfer from cycloparaphenylene (CPP) fragments to C 60 is energetically favorable and occurs on a sub-nanosecond time scale. The slow decay of the generated charge-separated state suggests that the complexes may be of interest for organic photovoltaics. Graphical abstract