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Heteroatom oxidation controls singlet-triplet energy splitting in singlet fission building blocks

J. Terence Blaskovits1*, Maria Fumanal1*, Sergi Vela1*, Yuri Cho1*, Clémence Corminboeuf1*

1 Laboratory for Computational Molecular Design (LCMD), Institute of Chemical Sciences and Engineering (ISIC), École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland

* Corresponding authors emails: jacob.blaskovits@epfl.ch, maria.fumanal@epfl.ch, sergi.vela@epfl.ch, yuri.cho@epfl.ch, clemence.corminboeuf@epfl.ch
DOI10.24435/materialscloud:m1-dg [version v1]

Publication date: Dec 01, 2021

How to cite this record

J. Terence Blaskovits, Maria Fumanal, Sergi Vela, Yuri Cho, Clémence Corminboeuf, Heteroatom oxidation controls singlet-triplet energy splitting in singlet fission building blocks, Materials Cloud Archive 2021.204 (2021), doi: 10.24435/materialscloud:m1-dg.


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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File name Size Description
117.7 KiB Summary of all data for donor-acceptor dimers
5.9 KiB Summary of all data for non-oxidized and oxidized building blocks
4.0 KiB Readme file with information on the database folder and contents of csv files
464.2 MiB Compressed folder containing all computations reported in the paper


Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
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External 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.


EPFL singlet fission excited states conjugated polymers donor-acceptor systems

Version history:

2021.204 (version v1) [This version] Dec 01, 2021 DOI10.24435/materialscloud:m1-dg