This work demonstrates that edge epoxidation of nanographenes can induce a bathochromic shift in absorption and emission bands, as well as an unexpected increase of the transition dipole moment for the S0↔S1 transition. This effect arises from modifications to the conjugated π-electron system and the subsequent redistribution of frontier molecular orbitals, determined by the functionalization position. The obtained results indicate the possibility of transforming structural defects into a tool for the controlled tuning of nanographene optical properties. This lays the foundation for the development of efficient materials for optoelectronics, sensing, and biomedical imaging.
Romanov et al. (Tue,) studied this question.