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submitted on 22.04.2020 and posted on 23.04.2020by Ekadashi Pradhan, Jordan
N. Bentley, Christopher B. Caputo, Tao Zeng
This is a computational chemistry study in designing singlet fission chromophores based on a diazadiborine framework. Substitutions and additions are proposed to enhance diradical character of the diazadiborine so that the designed molecules satisfy the two energy criteria for singlet fission. Synthesizability of the designed molecules is discussed.