Bonding character, electronic properties, and electronic transitions of perfluorocubane as a small electron acceptor

Abstract

Perfluorocubane is a fluorinated analogue of polyhedral hydrocarbon observed recently in experiment (Science, 2022, 377, 756–759). Inspired by unique structure and electronic properties, we explored systematically its chemical stabilities, bonding...

Alkali-metal coating: an effective method to inject electrons into cage molecules and achieve direct metal–metal bonds and spherical aromaticity for endohedral metallofullerenes

“…In contrast, the lowest unoccupied molecular orbital (LUMO) consists of C–F σ* antibonding orbitals overlapped at the cube center and it mainly distributes within the cavity. 86,87 Like the HOMOs, the triply degenerate LUMO+1s also distribute mainly on the cage framework. These novel orbital characters indicate that C 8 F 8 could readily encapsulate two electrons inside its cage by populating its LUMO.…”