Digitalizing Structure–Symmetry Relations at the Formation of Endofullerenes in Terms of Information Entropy Formalism

Abstract

Information entropy indices are widely used for numerical descriptions of chemical structures, though their applications to the processes are scarce. We have applied our original information entropy approach to filling fullerenes with a guest atom. The approach takes into account both the topology and geometry of the fullerene structures. We have studied all possible types of such fillings and found that information entropy (ΔhR) and symmetry changes correlate. ΔhR is negative, positive or zero if symmetry is increased, reduced or does not change, respectively. The ΔhR value and structural reorganization entropy, a contribution to ΔhR, are efficient parameters for the digital classification of the fullerenes involved into the filling process. Based on the calculated values, we have shown that, as the symmetry of the fullerene cage becomes higher, the structural changes due to the filling it with a guest atom become larger. The corresponding analytical expressions and numerical data are discussed.