Efficacy of topological informational potentials for analysis of nonequivalent atoms in molecular graphs: the case of chiral fullerenes

Abstract

In this study, the topological informational field was applied for the assessment of equivalence or nonequivalence of atoms and molecular fragments in structurally homogeneous chiral fullerenes. Two types of so-called topological informational potentials were calculated using noniterative heuristic method. Application of methods that allow estimating the nonequivalence of similar atoms could be a breakthrough for the description of highly homogenous structures. It was shown that method, which takes into account multiple paths in the molecular graph, is the most efficient. Results of equivalence/nonequivalence analysis allow to differentiate sources of molecule's chirality.