The energetics of shooting ions into the dodecahedrane cage

The activation barriers and energy profiles along the inclusion coordinate for the penetration of H+, He, Li+, Be+, Be2+, and Mg2+ into dodecahedrane 1 vary considerably with the nature of the projectile. Using Hartree-Fock and MP2 derived structures and energies, the overall process of creating endohedral X n+@1 complexes is examined in detail.