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

In this work, Clar's rule was used to predict stability and band gap changes in graphene quantum dots (GQDs) upon epoxy group attachment at various positions, using coronene as an example. To assess this approach, quantum-chemical calculations were performed within density functional theory (DFT). Clar's rule enables highly accurate prediction of the most reactive GQD sites and band gap changes. The results may be particularly valuable in studying GQDs of different sizes.