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 Xⁿ⁺@1 complexes is examined in detail.