2020•ChemRxivOpen access

Designs of Singlet Fission Chromophores with a Diazadiaborine Framework

Ekadashi Pradhan, Jordan N. Bentley, Christopher B. Caputo, Tao Zeng

Abstract

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.

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Available abstract

Key concepts: Diradical, Singlet fission, Chromophore, Fission, Singlet state, Molecule, Character (mathematics), Chemical physics