Application of Clar’s Rule for Assessing the Effect of an Epoxy Group on the Stability and Energy Gap of Graphene Quantum Dots: A Coronene-Based DFT Study

In this work, Clar’s rule was employed to predict changes in stability and energy gap of graphene quantum dots (GQDs) following the attachment of an epoxy functional group at various positions, using coronene as a model molecule. To evaluate the applicability of this approach, quantum-chemical calculations were performed within the framework of density functional theory (DFT). It was established that Clar’s rule enables highly accurate prediction of the most reactive sites on GQDs, as well as corresponding changes in energy gap. The obtained results hold particular value for studying GQDs of varying sizes.