An SCF-MO study of the dimerisation reaction of hemifullerene (C 30H12) to the potential fullerene precursor C 60H24

M. John Plater*, Henry S. Rzepa, Stefan Stossel

*Corresponding author for this work

Research output: Contribution to journalArticle

13 Citations (Scopus)

Abstract

AM1 and PM3 SCF-MO calculations suggest the dimerisation of hemifullerene 1 to 2 by a mechanism involving six concurrent π2s+ π4s additions corresponds to a stationary point with six negative force constants; the first stepwise π2 s+π4s transition state is found to be highly unsymmetrical with a large barrier to reaction.

Original languageEnglish
Pages (from-to)1567-1568
Number of pages2
JournalJournal of the Chemical Society, Chemical Communications
Issue number13
DOIs
Publication statusPublished - 1 Dec 1994

ASJC Scopus subject areas

  • Molecular Medicine

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