Published December 1, 2021
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Heteroatom oxidation controls singlet-triplet energy splitting in singlet fission building blocks
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- 1. Laboratory for Computational Molecular Design (LCMD), Institute of Chemical Sciences and Engineering (ISIC), École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland
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Description
Singlet fission (SF) is a promising multiexciton-generating process. Its demanding energy splitting criterion - that the S1 energy must be at least twice that of T1 - has limited the range of materials capable of SF. We propose heteroatom oxidation as a robust strategy to achieve sufficient S1/T1 splitting, and demonstrate the potential of this approach for intramolecular SF.
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References
Journal reference (Paper in which the method is described) J. T. Blaskovits, M. Fumanal, S. Vela, Y. Cho, C. Corminboeuf, Chem. Commun. (2021) Submitted.