Theoretical and Computational Chemistry

Designs of Singlet Fission Chromophores with a Diazadiaborine Framework

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.

Content

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Supplementary material

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SI