The energetics of shooting ions into the dodecahedrane cage

Mark Mascal

Research output: Contribution to journalArticle

10 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)8644-8647
Number of pages4
JournalJournal of Organic Chemistry
Volume67
Issue number24
DOIs
StatePublished - Nov 29 2002

ASJC Scopus subject areas

  • Organic Chemistry

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