Degree- and irregularity-based molecular descriptors for benzenoid systems

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.