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.
Mascal
Mark
M
Department of Chemistry and Biochemistry, University of California, Los Angeles, California 90095, USA. mascal@chem.ucla.edu