A topological index is a number derived from a molecular structure (i.e., a graph) that represents the fundamental structural characteristics of a suggested molecule. Various topological indices, including the atom-bond connectivity index, the geometric-arithmetic index, and the Randić index, can be utilized to determine various characteristics, such as physicochemical activity, chemical activity, and thermodynamic properties. Meanwhile, the non-commuting graph ΓG of a finite group G is a graph where non-central elements of G are its vertex set, while two different elements are edge connected when they do not commute in G. In this article, we investigate several topological properties of non-commuting graphs of finite groups, such as the Harary index, the harmonic index, the Randić index, reciprocal Wiener index, atomic-bond connectivity index, and the geometric-arithmetic index. In addition, we analyze the Hosoya characteristics, such as the Hosoya polynomial and the reciprocal status Hosoya polynomial of the non-commuting graphs over finite subgroups of SL(2,C). We then calculate the Hosoya index for non-commuting graphs of binary dihedral groups.
Keywords: Hosoya polynomial; finite groups; molecular structure; non-commuting graphs; topological index.