Ordering chemical graphs by Sombor indices and its applications

Topological indices are a class of numerical invariants that predict certain physical and chemical properties of molecules. Recently, two novel topological indices, named as Sombor index and reduced Sombor index, were introduced by Gutman, defined as where denotes the degree of vertex in . In this paper, our aim is to order the chemical trees, chemical unicyclic graphs, chemical bicyclic graphs and chemical tricyclic graphs with respect to Sombor index and reduced Sombor index. We determine the first fourteen minimum chemical trees, the first four minimum chemical unicyclic graphs, the first three minimum chemical bicyclic graphs, the first seven minimum chemical tricyclic graphs. At last, we consider the applications of reduced Sombor index to octane isomers.

On the Sombor index of chemical trees

We give sharp bounds on the Sombor index of chemical trees and characterize the cases of the equalities. We stated conjectures regarding second maximal chemical trees of order n with respect to Sombor index, when n ≡ 0(mod 3) and n ≡ 1(mod 3).

Extremal Trees with Respect to the Difference between Atom-Bond Connectivity Index and Randić Index

Let G be a simple, connected and undirected graph. The atom-bond connectivity index (ABC(G)) and Randić index (R(G)) are the two most well known topological indices. Recently, Ali and Du (2017) introduced the difference between atom-bond connectivity and Randić indices, denoted as ABC−R index. In this paper, we determine the fourth, the fifth and the sixth maximum chemical trees values of ABC−R for chemical trees, and characterize the corresponding extremal graphs. We also obtain an upper bound for ABC−R index of such trees with given number of pendant vertices. The role of symmetry has great importance in different areas of graph theory especially in chemical graph theory.

Extremal trees with respect to the Steiner Wiener index

The well-known Wiener index is defined as the sum of pairwise distances between vertices. Extremal problems with respect to it have been extensively studied for trees. A generalization of the Wiener index, called the Steiner Wiener index, takes the sum of minimum sizes of subgraphs that span [Formula: see text] given vertices over all possible choices of the [Formula: see text] vertices. We consider the extremal problems with respect to the Steiner Wiener index among trees of a given degree sequence. First, it is pointed out minimizing the Steiner Wiener index in general may be a difficult problem, although the extremal structure may very likely be the same as that for the regular Wiener index. We then consider the upper bound of the general Steiner Wiener index among trees of a given degree sequence and study the corresponding extremal trees. With these findings, some further discussion and computational analysis are presented for chemical trees. We also propose a conjecture based on the computational results. In addition, we identify the extremal trees that maximize the Steiner Wiener index among trees with a given maximum degree or number of leaves.