| Summary: | 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<sub>240</sub> to demonstrate the complex chemical mechanisms emerging on its carbon skeleton. The Stone–Wales transformations of C<sub>240</sub> 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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