Institut de Química Computacional i Catàlisi and Departament de Química, Universitat de Girona, C/ Maria Aurèlia Capmany 69, 17003, Girona, Spain.
Faculty of Chemistry, University of Warsaw, Pasteura 1, 02-093, Warsaw, Poland.
Chemphyschem. 2022 Aug 17;23(16):e202200226. doi: 10.1002/cphc.202200226. Epub 2022 Jun 17.
Perfluorocycloparaphenylenes (PFCPPs) are cycloparaphenylenes (CPPs) in which all hydrogen atoms have been replaced by fluorine atoms.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 fullerene. Its unique feature is the favorable electron transfer from C to the host molecule. The photooxidation of C is predicted to occur on a sub-nanosecond timescale. The PF[10]CPP⊃C dyad is the first nanoring-fullerene complex in which C acts as an electron donor in the photoinduced charge separation.
全氟环方苯（PFCPPs）是方苯（CPPs）中所有氢原子都被氟原子取代的产物。与 CPPs 一样，PFCPPs 是高度应变的、环形的π共轭分子。在本文中，我们报道了 PF[10]CPP 与 C60 富勒烯包合物中光诱导电子转移过程的计算建模。其独特之处在于电子从 C 向主体分子的有利转移。预测 C 的光氧化将在亚纳秒时间尺度内发生。PF[10]CPP⊃C 偶联物是第一个纳米环-富勒烯复合物，其中 C 在光诱导电荷分离中充当电子供体。
