Inorg. Chem. Front.

Inorganic Chemistry Frontiers

Computational predictions of adaptive aromaticity for the design of singlet fission materials

Singlet fission has attracted extensive attention from experimentalists and theoreticians due to its ability to improve photovoltaic conversion efficiency. Still, designing singlet fission materials remains challenging. In this work, we explored the relationship between adaptive aromaticity and singlet fission potentials by computationally screening the adaptive aromatic species reported by our group.