Continuous chirality analysis of model Stone-Wales rearrangements in fullerenes

Y. Pinto; P. W. Fowler; D. Mitchell; D. Avnir

doi:10.1021/jp981546z

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 journal › Article › peer-review

32 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 language	English
Pages (from-to)	5776-5784
Number of pages	9
Journal	Journal of Physical Chemistry B
Volume	102
Issue number	30
DOIs	https://doi.org/10.1021/jp981546z
State	Published - 23 Jul 1998

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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.",

author = "Y. Pinto and Fowler, {P. W.} and D. Mitchell and D. Avnir",

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AU - Avnir, D.

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N2 - 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.

AB - 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.

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Continuous chirality analysis of model Stone-Wales rearrangements in fullerenes

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