Open-shell triplet character of (#6094)C68: spherical aromaticity, thermodynamic stability, and regioselective chlorination.

The recently captured fullerene (#6094)C68 was found to exhibit a more aromatic character than originally assumed via density functional theory calculations. Such an inconsistency was attributed to the unexpected triplet ground state of pristine (#6094)C68. The equilibrium concentrations of C68 isomeric system reveal that (#6094)C68 is thermodynamically favorable at elevated temperatures with respect to the fullerene formation. The regioselective chlorination process of the open-shell C68 was discussed as well to elucidate the formation of octachlorinated derivative C68Cl8 experimentally.