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Pushing the limits of the donor-acceptor copolymer strategy for intramolecular singlet fission

Maria Fumanal1*, Clémence Corminboeuf1*

1 Laboratory for Computational Molecular Design, Institute of Chemical Sciences and Engineering, EPFL, CH-1015 Lausanne, Switzerland

* Corresponding authors emails: maria.fumanal@epfl.ch, clemence.corminboeuf@epfl.ch
DOI10.24435/materialscloud:mt-ey [version v1]

Publication date: Aug 11, 2021

How to cite this record

Maria Fumanal, Clémence Corminboeuf, Pushing the limits of the donor-acceptor copolymer strategy for intramolecular singlet fission, Materials Cloud Archive 2021.132 (2021), doi: 10.24435/materialscloud:mt-ey.

Description

Donor–acceptor (D–A) copolymers have shown great potential for intramolecular singlet fission (iSF). Nonetheless, very few design principles exist for optimizing these systems for iSF, with very little knowledge about how to engineer them for this purpose. In recent work, a fundamental trade-off between the main electronic ingredients required for iSF capable D–A coplanar copolymers was revealed. Still, further investigations are needed to understand these limitations and learn how to bypass them. In this work, we propose to induce torsion as an effective way to circumvent the limits of the coplanar approach. We disclose the potential of noncoplanar copolymers with inherently low triplet energies that encompass all the characteristics required for iSF beyond the limiting values associated with fully coplanar systems. Our findings shed some light on the electronic structure aspects of D–A copolymers for iSF and offer a new avenue for the rational design of novel promising candidates.

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File name Size Description
README.txt
MD5md5:1f2f15faae2b79fa23f2505ce45445be
3.6 KiB Readme file with the information of the database folder
Database.tar.bz2
MD5md5:f1e881a5480f359d04f3c64b216bf008
2.8 GiB The compressed folder contains all the 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 where the data is discussed)
M. Fumanal, C. Corminboeuf, J. Phys. Chem. Lett. 12, 7270–7277 (2021) doi:10.1021/acs.jpclett.1c01986

Keywords

Singlet fission Donor-acceptor copolymers Electronic structure EPFL Marie Curie Fellowship H2020

Version history:

2021.132 (version v1) [This version] Aug 11, 2021 DOI10.24435/materialscloud:mt-ey