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

Denis Sh Sabirov,Ottorino Ori

doi:10.3390/math8060968

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.

Highlights

Most chemical studies on fullerenes are focused on the reactions and compounds of C60 andC70, the two most abundant fullerenes
It is noteworthy that the C240 structure obtained with quantum chemical calculations corresponds to the idealized one, i.e., the highest symmetry (Ih ) allowed by the topology of the molecule [6]
We have found the inverse correlations between the extremal roundness (Table 2), volumes and sphericities of the C240 cages (Figure 7a)

Summary

Introduction

Most chemical studies on fullerenes are focused on the reactions and compounds of C60 andC70 , the two most abundant fullerenes. It is noteworthy that the C240 structure obtained with quantum chemical calculations corresponds to the idealized one, i.e., the highest symmetry (Ih ) allowed by the topology of the molecule (there is a possibility of the Jahn–Teller symmetry reduction in the case of other icosahedral fullerenes, e.g., C20 and C80 ) [6]. In practical aspects, such giant cages as C240 attract as they have a large size and may be classified as nano-objects, but they are still molecules

Objectives

Discussion

Conclusion