VDB Entropy Measures and Irregularity-Based Indices for the Rectangular Kekulene System

Abstract

Theoretical chemists are fascinated by polycyclic aromatic hydrocarbons (PAHs) because of their unique electromagnetic and other significant properties, such as superaromaticity. The study of PAHs has been steadily increasing because of their wide-ranging applications in several fields, like steel manufacturing, shale oil extraction, coal gasification, production of coke, tar distillation, and nanosciences. Topological indices (TIs) are numerical quantities that give a mathematical expression for the chemical structures. They are useful and cost-effective tools for predicting the properties of chemical compounds theoretically. Entropic network measures are a type of TIs with a broad array of applications, involving quantitative characterization of molecular structures and the investigation of some specific chemical properties of molecular graphs. Irregularity indices are numerical parameters that quantify the irregularity of a molecular graph and are used to predict some of the chemical properties, including boiling points, resistance, enthalpy of vaporization, entropy, melting points, and toxicity. This study aims to determine analytical expressions for the VDB entropy and irregularity-based indices in the rectangular Kekulene system.

Curcumin-Conjugated PAMAM Dendrimers of Two Generations: Comparative Analysis of Physiochemical Properties Using Adriatic Topological Indices

“…The TIs are determined by applying some analytical techniques from graph theory, such as edge partition, vertex partition, eccentricity-based, and degree-based strategies. Many types of dendrimers, coronoid systems, benzoid systems, graphene, hexabenzocoronene, superphenalene, PAHs, carbon nanocones, antitubercular drugs, and drugs used for vitiligo treatment, are studied using degree-based indices. ,− Discrete adriatic indices, a category of degree-based indices, are used to analyze the conjugated structure.…”