This study explores the position-dependent effect of edge epoxidation on the optical response of symmetric nanographenes. Using coronene as a model system and DFT/MRCI calculations, we elucidate the mechanism by which the functionalization site governs the lifting of symmetry-forbidden transitions via substantial frontier orbital redistribution. The results establish a direct link between structural perturbation, spatial overlap, and photophysical properties, demonstrating that controlled edge modification offers a versatile strategy for the rational tuning of absorption and emission characteristics in nanographenes.
Romanov et al. (Fri,) studied this question.