Impact of the endohedral and exohedral functionalization of C₈₀-I_h fullerene on its antiradical (antioxidant and antireductant) character

Antiradical capacity of endohedrally and exohedrally functionalized C-80-I-h fullerene is analyzed. Electrodonating and electroaccepting powers were calculated for 18 previously synthesized systems, additionally, adsorption energies of all systems were computed when one and two hydroxyl groups were added. Finally, the electrodonating and electroaccepting powers were also obtained for hydroxylated structures. The best acceptor systems were found as the worst donors, while the best donors were the worst acceptors. Endohedral functionalization does not improve acceptor capacity of C-80 fullerene. Systems with the Sc3N cluster inside C-80 fullerene have the best electrodonating character. In fact, Sc3N@C-80-PCBM, whose exohedral functionalization is the same as that used in C-60 to later be used as an acceptor molecule in photovoltaic cells, turns out to be the molecule with the lowest electroaccepting power but with the best electrodonating power. In general, closed-shell systems have smaller electrodonating and electroaccepting powers than open-shell systems.