Skeletal Rearrangements of the C 240 Fullerene: Efficient Topological Descriptors for Monitoring Stone–Wales Transformations

Denis Sh. Sabirov and Ottorino Ori
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Denis Sh. Sabirov: Laboratory of Mathematical Chemistry, Institute of Petrochemistry and Catalysis, Russian Academy of Sciences, 450075 Ufa, Russia
Ottorino Ori: Actinium Chemical Research Institute, 00182 Rome, Italy

Mathematics, 2020, vol. 8, issue 6, 1-18

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 C 240 to demonstrate the complex chemical mechanisms emerging on its carbon skeleton. The Stone–Wales transformations of C 240 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.

Keywords: fullerene C 240; Stone–Wales generalized transformation; sphericity; roundness (search for similar items in EconPapers)
JEL-codes: C (search for similar items in EconPapers)
Date: 2020
References: View references in EconPapers View complete reference list from CitEc
Citations: View citations in EconPapers (1)

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