Skeletal Rearrangements of the C240 Fullerene: Efficient Topological Descriptors for Monitoring Stone–Wales Transformations
1
Laboratory of Mathematical Chemistry, Institute of Petrochemistry and Catalysis, Russian Academy of Sciences, 450075 Ufa, Russia
2
Actinium Chemical Research Institute, 00182 Rome, Italy
*
Author to whom correspondence should be addressed.
Mathematics 2020, 8(6), 968; https://doi.org/10.3390/math8060968
Received: 28 April 2020
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Revised: 27 May 2020
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Accepted: 5 June 2020
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Published: 12 June 2020
(This article belongs to the Special Issue Graph Theory at Work in Carbon Chemistry)
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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MDPI and ACS Style
Sabirov, D.S.; Ori, O. Skeletal Rearrangements of the C240 Fullerene: Efficient Topological Descriptors for Monitoring Stone–Wales Transformations. Mathematics 2020, 8, 968. https://doi.org/10.3390/math8060968
AMA Style
Sabirov DS, Ori O. Skeletal Rearrangements of the C240 Fullerene: Efficient Topological Descriptors for Monitoring Stone–Wales Transformations. Mathematics. 2020; 8(6):968. https://doi.org/10.3390/math8060968
Chicago/Turabian StyleSabirov, Denis Sh., and Ottorino Ori. 2020. "Skeletal Rearrangements of the C240 Fullerene: Efficient Topological Descriptors for Monitoring Stone–Wales Transformations" Mathematics 8, no. 6: 968. https://doi.org/10.3390/math8060968
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