Prediction of $$\pi$$-electronic energy and physical properties of benzenoid hydrocarbons using domination degree based entropies

Abstract

Abstract This study introduces a novel approach to calculating graph entropies using topological indices, inspired by Shannon’s entropy concept. These entropies, as information-theoretic measures, are applied to evaluate the structural properties of chemical graphs. Graph theory is utilized to examine correlations between specific chemical properties and graph entropy measures. Within this framework, several physicochemical and quantum properties, including boiling point, enthalpy, molecular weight, and $$\pi$$ -electronic energy are analyzed. Certain new graph entropy measures, termed domination entropies, are introduced based on domination topological indices and computed for 29 benzenoid hydrocarbons. Additionally, a QSPR analysis is conducted to investigate the linear and multilinear relationships between these entropies and the physicochemical properties, as well as the $$\pi$$ -electronic energy of the hydrocarbons. The predictive accuracy of these new domination entropies is confirmed through various statistical tools.