Abstract

A new structure for spherical fullerene is evaluated involving sixty phenylene rings, replacing every C-vertex from C-60, which is based on the isolated-pentagon-rule (IPR) motif based on a cyclo-meta-phenylene derivatives reported by Isobe group, resulting in superstructures mimicking C-60 (1). Density functional theory calculation shows its stability and properties, also predicting a related C-70 counterpart (2), and nano-onions incorporating C-60 and C-70 inside 1 and 2. These species are attractive targets of 0D-covalent organic frameworks (0D-COF) related to hollow fullerenes, which can be extended to other sp (Taylor et al., 1990) [2]-based species. The obtained structures show increased redox potentials in a larger pi-surface area in comparison to C-60 and C-70, which are of relevance for photovoltaic applications.