Degree- and irregularity-based molecular descriptors for benzenoid systems

Abstract

The study of benzenoid systems has been steadily gaining momentum due to their extensive applications in many emerging fields including nanosciences. Topological descriptors provide a mathematical expression of the molecular structure of chemical compounds and their properties. They serve as efficient and cost-effective tools to theoretically predict the properties of compounds using quantitative structure–activity (QSAR) and structure–property relationship (QSPR) studies. This paper demonstrates the computation of degree-based and irregularity-based topological descriptors using edge-partition techniques for two benzenoid structures. This analysis of degree-based descriptors for these structures can lay the basis for further exploration into benzenoids and their properties.