Optimization model for predicting quantum theoretic characteristics of hexagonal systems using temperature dependent graph theoretic estimators

This study explores how graph-based models can be used to predict key electronic properties of molecular structures, particularly benzenoid hydrocarbons as hexagonal systems. By focusing on temperature-related indices that reflect how atoms are connected within a molecule, the authors apply an optimization approach to identify the most optimal variants of these indices. The results show that these refined descriptors offer strong potential for accurately estimating total π-electron energy. This work resolves two open questions in the field and supports the broader application of such indices in chemical property prediction and materials design.