Maximum aromaticity or maximum pentagon separation; which is the origin behind the stability of endohedral metallofullerenes?

摘要

Two different interpretations have been recently proposed to rationalize the stabilization of some hosting cages in endohedral metallofullerenes as a consequence of the larger localization of the negative charge on pentagonal rather than on hexagonal faces. We try to figure out the physical origin that mainly governs the stability of charged fullerenes; is it aromaticity or electrostatics?