Photoinduced electron transfer in host–guest complexes of double nanohoops

Abstract

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 C60 fullerene. According to our findings, charge transfer from cycloparaphenylene (CPP) fragments to C60 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: (Figure presented.)