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

In this work, Clar's rule was used to predict changes in the stability of graphene quantum dots (GQDs) upon attachment of an epoxy functional group at various positions, using the coronene molecule as an example. To assess 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 accurate prediction of the most reactive sites in graphene quantum dots. The obtained results may be of particular value in the study of graphene quantum dots of different sizes.