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

Mathematics

Ottorino Ori¹  Denis Sh. Sabirov² 

[1] Actinium Chemical Research Institute, 00182 Rome, Italy;Laboratory of Mathematical Chemistry, Institute of Petrochemistry and Catalysis, Russian Academy of Sciences, 450075 Ufa, Russia;

关键词: fullerene C₂₄₀;    Stone–Wales generalized transformation;    sphericity;    roundness;   

DOI  :  10.3390/math8060968

来源: DOAJ

【 摘 要 】

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.

【 授权许可】

Unknown