The University of Southampton
University of Southampton Institutional Repository

A new protocol for the identification of singlet fission sensitizers through computational screening

A new protocol for the identification of singlet fission sensitizers through computational screening
A new protocol for the identification of singlet fission sensitizers through computational screening

Although singlet fission presents deep advantages or the generation of solar energy, the list of efficient singlet fission sensitizers is still very short, encouraging the theoreticians to focus their efforts on selecting and designing new candidates. Here, it is presented a computational protocol for the efficient screening of databases to select those species matching the energy requirements for singlet fission. Hence, out of the initial 29,123 species, 254 molecules (0.87%) were found to match singlet fission energy conditions. The consideration of practical concerns such as availability or stability reduced the number to just 24 (0.08%), among which the aminoanthraquinone derivatives are found particularly promising. The proposed protocol correct the deficiencies of the preceding ones, reaching DFT accuracy and minimizing the risk of getting false negatives especially at the early stages of the screening. In addition, this protocol can be used in future high-throughput investigations using datasets composed of millions of species.

DFT, high throughput, screening, singlet fission
0192-8651
2241-2249
López-Carballeira, Diego
842c20b7-b117-47fc-909d-35a19046a45d
Polcar, Tomáš
c669b663-3ba9-4e7b-9f97-8ef5655ac6d2
López-Carballeira, Diego
842c20b7-b117-47fc-909d-35a19046a45d
Polcar, Tomáš
c669b663-3ba9-4e7b-9f97-8ef5655ac6d2

López-Carballeira, Diego and Polcar, Tomáš (2021) A new protocol for the identification of singlet fission sensitizers through computational screening. Journal of Computational Chemistry, 42 (31), 2241-2249. (doi:10.1002/jcc.26753).

Record type: Article

Abstract

Although singlet fission presents deep advantages or the generation of solar energy, the list of efficient singlet fission sensitizers is still very short, encouraging the theoreticians to focus their efforts on selecting and designing new candidates. Here, it is presented a computational protocol for the efficient screening of databases to select those species matching the energy requirements for singlet fission. Hence, out of the initial 29,123 species, 254 molecules (0.87%) were found to match singlet fission energy conditions. The consideration of practical concerns such as availability or stability reduced the number to just 24 (0.08%), among which the aminoanthraquinone derivatives are found particularly promising. The proposed protocol correct the deficiencies of the preceding ones, reaching DFT accuracy and minimizing the risk of getting false negatives especially at the early stages of the screening. In addition, this protocol can be used in future high-throughput investigations using datasets composed of millions of species.

This record has no associated files available for download.

More information

Accepted/In Press date: 15 September 2021
e-pub ahead of print date: 30 September 2021
Published date: 5 December 2021
Additional Information: Funding Information: This work was supported by the Ministry of Education, Youth and Sports of the Czech Republic through the e‐INFRA CZ (ID: 90140). We also acknowledge support from the Ministry of Education, Youth and Sport of the Czech Republic (project CZ.02.1.01/0.0/0.0/15_003/0000464). Publisher Copyright: © 2021 Wiley Periodicals LLC. Copyright: Copyright 2021 Elsevier B.V., All rights reserved.
Keywords: DFT, high throughput, screening, singlet fission

Identifiers

Local EPrints ID: 474843
URI: http://eprints.soton.ac.uk/id/eprint/474843
ISSN: 0192-8651
PURE UUID: fddace6b-ae8a-4589-b28f-a4bab3717f2e
ORCID for Tomáš Polcar: ORCID iD orcid.org/0000-0002-0863-6287

Catalogue record

Date deposited: 03 Mar 2023 17:45
Last modified: 06 Jun 2024 01:49

Export record

Altmetrics

Contributors

Author: Diego López-Carballeira
Author: Tomáš Polcar ORCID iD

Download statistics

Downloads from ePrints over the past year. Other digital versions may also be available to download e.g. from the publisher's website.

View more statistics

Atom RSS 1.0 RSS 2.0

Contact ePrints Soton: eprints@soton.ac.uk

ePrints Soton supports OAI 2.0 with a base URL of http://eprints.soton.ac.uk/cgi/oai2

This repository has been built using EPrints software, developed at the University of Southampton, but available to everyone to use.

We use cookies to ensure that we give you the best experience on our website. If you continue without changing your settings, we will assume that you are happy to receive cookies on the University of Southampton website.

×