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

In this work, Clar’s rule was applied to predict changes in the stabilityof graphene quantum dots (GQDs) upon attachment of an epoxy functional group at variouspositions, using a coronene molecule as a model system. To evaluate the applicability of thisapproach, quantum-chemical calculations were performed within the framework of densityfunctional theory (DFT). The results demonstrate that Clar’s rule allows accurateidentification of the most reactive sites on GQDs. These findings are particularly valuable forstudying medium- and large-sized graphene quantum dots.