On Some Exponential Structure Descriptors and Their Applications to Benzenoid Hydrocarbons
Prosanta Sarkar, Anita Pal, Sourav Mondal · International Journal of Quantum Chemistry · 2025
ABSTRACT In this article, we compute exponential topological indices of benzenoid hydrocarbons using MATLAB based on their edge connectivity and investigate their correlation with several thermodynamic properties, including boiling point, entropy, enthalpy of formation, Kovats retention index, octanol–water partition coefficient, and total ‐electron energy. We develop both linear and quadratic models to predict these properties and demonstrate that the indices exhibit strong correlations with them. Notably, the correlation coefficients between most indices and the total ‐electron energy exceed 0.98. These results suggest that exponential topological indices are effective predictors of thermodynamic properties in polycyclic aromatic compounds and may aid future research on benzenoid hydrocarbons.