Skeletal Rearrangements of the C240 Fullerene: Efficient Topological Descriptors for Monitoring Stone–Wales Transformations

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ID: 111316
2020
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Abstract
Stone–Wales rearrangements of the fullerene surface are an uncharted field in theoretical chemistry. Here, we study them on the example of the giant icosahedral fullerene C240 to demonstrate the complex chemical mechanisms emerging on its carbon skeleton. The Stone–Wales transformations of C240 can produce the defected isomers containing heptagons, extra pentagons and other unordinary rings. Their formations have been described in terms of (i) quantum-chemically calculated energetic, molecular, and geometric parameters; and (ii) topological indices. We have found the correlations between the quantities from the two sets that point out the role of long-range topological defects in governing the formation and the chemical reactivity of fullerene molecules.
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sabirov2020mathematicsskeletal Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Denis Sh. Sabirov;Ottorino Ori;Sabirov, Denis Sh.;Ori, Ottorino;
Journal Mathematics
Year 2020
DOI
10.3390/math8060968
URL
https://doi.org/10.3390/math8060968
Keywords
roundness fullerene c240 stone–wales generalized transformation sphericity

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