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

中文翻译：

---

双纳米环主客体复合物中的光致电子转移

近年来，环状π共轭分子的化学性质急剧增加。我们在此提出了一系列具有C ₆₀富勒烯的Twin1 、 Twin2和Twin3双纳米环主客体复合物中光致电子转移过程的计算模型。根据我们的研究结果，从环对亚苯基 (CPP) 片段到C _{60 的}电荷转移在能量上是有利的，并且发生在亚纳秒时间尺度上。所产生的电荷分离态的缓慢衰减表明该配合物可能对有机光伏发电感兴趣。

 图文摘要