The role of curvature in Diels–Alder functionalization of carbon-based materials

We have estimated theoretically the impact of curvature on the free energies of activation and reaction associated with Diels–Alder reactions on carbon-based materials. Significant reduction is observed for both energy values with increasing curvature for core-functionalization, while the opposite trend prevails for edge-functionalization, as further supported by SEM/fluorescence measurements.