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The Energetics of Shooting Ions into the Dodecahedrane Cage

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journal contribution
posted on 2002-10-31, 00:00 authored by Mark Mascal
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.