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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.

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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Files

File name Size Description
relevant_dimer_data.csv
MD5md5:bcfde31e1c08f5defa71b01073c0d57d
117.7 KiB Summary of all data for donor-acceptor dimers
relevant_monomer_data.csv
MD5md5:8192479718e2632ed61f5b881f81826d
5.9 KiB Summary of all data for non-oxidized and oxidized building blocks
README
MD5md5:d6d6f2bd8fae024d75b65f468d84448e
4.0 KiB Readme file with information on the database folder and contents of csv files
ALL_DATA_SF_paper_3.tar.bz2
MD5md5:682b777c569f537d4ec231a2d38df603
464.2 MiB Compressed folder containing all computations reported in the paper

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

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.

Keywords

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