2021/03/10 by Hechao Liu, Lihua You, Liu, Hechao +3 · 1 citation
Chemistry · Computer Science · Mathematics · #05C09 #05C35 #05C92 #Combinatorics (math.CO) #Computational Drug Discovery Methods #FOS: Mathematics #Free Radicals and Antioxidants #Graph theory and applications
paper · pdf · doi:10.48550/arxiv.2103.05995
openalex publication_date 2021/03/10 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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 SO(G)=∑uv∈ E(G)√dG2(u)+dG2(v), SOred(G)=∑uv∈ E(G)√(dG(u)-1)2+(dG(v)-1)2, where dG(u) denotes the degree of vertex u in G. 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.