Continuous chirality analysis of model Stone-Wales rearrangements in fullerenes

Y. Pinto, P. W. Fowler*, D. Mitchell, D. Avnir

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

31 Scopus citations

Abstract

The Stone-Wales rearrangement is analyzed using a newly developed continuous chirality measure. In enantiomerization reactions of chiral fullerenes we find an approximately linear correlation between π-energy and the chirality content of the molecule. These correlations show that the sensitivity to chirality change increases for larger fullerenes. We show its predictive properties and provide an explanation for it on the basis of another observation; namely, that the chirality value decreases monotonically with fullerene size. Comparison of the enantiomerization to other isomerizations of fullerenes is made.

Original languageAmerican English
Pages (from-to)5776-5784
Number of pages9
JournalJournal of Physical Chemistry B
Volume102
Issue number30
DOIs
StatePublished - 23 Jul 1998

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