Effect of External Electric Fields in the Charge Transfer Rates of Donor-Acceptor Dyads: A Straightforward Computational Evaluation

We present a straightforward and low-cost computational protocol to estimate the variation of the charge transfer rate constant, kCT, in a molecular donor-acceptor caused by external electric field. The proposed protocol allows also to determine the strength and direction of the field that maximizes...

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Detalhes bibliográficos
Autores: Besalú Sala, Pau, Voityuk, Alexander A., Luis Luis, Josep Maria, Solà i Puig, Miquel
Formato: artículo
Estado:Versión publicada
Fecha de publicación:2023
País:España
Recursos:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Repositorio:Recercat. Dipósit de la Recerca de Catalunya
OAI Identifier:oai:recercat.cat:10256/23178
Acesso em linha:http://hdl.handle.net/10256/23178
Access Level:acceso abierto
Palavra-chave:Transferència de càrrega
Charge transfer
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spelling Effect of External Electric Fields in the Charge Transfer Rates of Donor-Acceptor Dyads: A Straightforward Computational EvaluationBesalú Sala, PauVoityuk, Alexander A.Luis Luis, Josep MariaSolà i Puig, MiquelTransferència de càrregaCharge transferWe present a straightforward and low-cost computational protocol to estimate the variation of the charge transfer rate constant, kCT, in a molecular donor-acceptor caused by external electric field. The proposed protocol allows also to determine the strength and direction of the field that maximizes the kCT. The application of this external electric field results in up to a > 4000-fold increase in the kCT for one of the systems studied. Our method allows the identification of field-induced charge-transfer processes that would not occur without the perturbation caused by an external electric field. In addition, the proposed protocol can be used to predict the effect on the kCT due to the presence of charged functional groups, which may allow to improve the rational design of more efficient donor-acceptor dyadsThis work was supported with funds from the Spanish Ministerio de Ciencia e Innovación (projects PID202013711GB-I00 and PGC2018-098212-B-C22) and the Generalitat de Catalunya (project 2021SGR623). We thank the Spanish government for the predoctoral grant to P.B.-S. (FPU17/02058)Open Access funding provided thanks to the CSUC agreement with American Institut of Physics (AIP)American Institute of Physics (AIP)Agencia Estatal de Investigación2023info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionpeer-reviewedapplication/pdfhttp://hdl.handle.net/10256/23178http://hdl.handle.net/10256/23178Journal of Chemical Physics, 2023, vol. 158, núm. 24, p. 244111Articles publicats (D-Q)Besalú Sala, Pau Voityuk, Alexander A. Luis Luis, Josep Maria Solà i Puig, Miquel 2023 Effect of External Electric Fields in the Charge Transfer Rates of Donor-Acceptor Dyads: A Straightforward Computational Evaluation Journal of Chemical Physics 158 art.núm.244111reponame:Recercat. Dipósit de la Recerca de Catalunyainstname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)Inglésinfo:eu-repo/semantics/altIdentifier/doi/10.1063/5.0148941info:eu-repo/semantics/altIdentifier/issn/0021-9606info:eu-repo/semantics/altIdentifier/eissn/1089-7690PID2020-113711GB-I00PGC2018-098212-B-C22info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2020-113711GB-I00info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PGC2018-098212-B-C22Reconeixement 4.0 Internacionalhttp://creativecommons.org/licenses/by/4.0info:eu-repo/semantics/openAccessoai:recercat.cat:10256/231782026-05-29T05:05:01Z
dc.title.none.fl_str_mv Effect of External Electric Fields in the Charge Transfer Rates of Donor-Acceptor Dyads: A Straightforward Computational Evaluation
title Effect of External Electric Fields in the Charge Transfer Rates of Donor-Acceptor Dyads: A Straightforward Computational Evaluation
spellingShingle Effect of External Electric Fields in the Charge Transfer Rates of Donor-Acceptor Dyads: A Straightforward Computational Evaluation
Besalú Sala, Pau
Transferència de càrrega
Charge transfer
title_short Effect of External Electric Fields in the Charge Transfer Rates of Donor-Acceptor Dyads: A Straightforward Computational Evaluation
title_full Effect of External Electric Fields in the Charge Transfer Rates of Donor-Acceptor Dyads: A Straightforward Computational Evaluation
title_fullStr Effect of External Electric Fields in the Charge Transfer Rates of Donor-Acceptor Dyads: A Straightforward Computational Evaluation
title_full_unstemmed Effect of External Electric Fields in the Charge Transfer Rates of Donor-Acceptor Dyads: A Straightforward Computational Evaluation
title_sort Effect of External Electric Fields in the Charge Transfer Rates of Donor-Acceptor Dyads: A Straightforward Computational Evaluation
dc.creator.none.fl_str_mv Besalú Sala, Pau
Voityuk, Alexander A.
Luis Luis, Josep Maria
Solà i Puig, Miquel
author Besalú Sala, Pau
author_facet Besalú Sala, Pau
Voityuk, Alexander A.
Luis Luis, Josep Maria
Solà i Puig, Miquel
author_role author
author2 Voityuk, Alexander A.
Luis Luis, Josep Maria
Solà i Puig, Miquel
author2_role author
author
author
dc.contributor.none.fl_str_mv Agencia Estatal de Investigación
dc.subject.none.fl_str_mv Transferència de càrrega
Charge transfer
topic Transferència de càrrega
Charge transfer
description We present a straightforward and low-cost computational protocol to estimate the variation of the charge transfer rate constant, kCT, in a molecular donor-acceptor caused by external electric field. The proposed protocol allows also to determine the strength and direction of the field that maximizes the kCT. The application of this external electric field results in up to a > 4000-fold increase in the kCT for one of the systems studied. Our method allows the identification of field-induced charge-transfer processes that would not occur without the perturbation caused by an external electric field. In addition, the proposed protocol can be used to predict the effect on the kCT due to the presence of charged functional groups, which may allow to improve the rational design of more efficient donor-acceptor dyads
publishDate 2023
dc.date.none.fl_str_mv 2023
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
peer-reviewed
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10256/23178
http://hdl.handle.net/10256/23178
url http://hdl.handle.net/10256/23178
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1063/5.0148941
info:eu-repo/semantics/altIdentifier/issn/0021-9606
info:eu-repo/semantics/altIdentifier/eissn/1089-7690
PID2020-113711GB-I00
PGC2018-098212-B-C22
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2020-113711GB-I00
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PGC2018-098212-B-C22
dc.rights.none.fl_str_mv Reconeixement 4.0 Internacional
http://creativecommons.org/licenses/by/4.0
info:eu-repo/semantics/openAccess
rights_invalid_str_mv Reconeixement 4.0 Internacional
http://creativecommons.org/licenses/by/4.0
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv American Institute of Physics (AIP)
publisher.none.fl_str_mv American Institute of Physics (AIP)
dc.source.none.fl_str_mv Journal of Chemical Physics, 2023, vol. 158, núm. 24, p. 244111
Articles publicats (D-Q)
Besalú Sala, Pau Voityuk, Alexander A. Luis Luis, Josep Maria Solà i Puig, Miquel 2023 Effect of External Electric Fields in the Charge Transfer Rates of Donor-Acceptor Dyads: A Straightforward Computational Evaluation Journal of Chemical Physics 158 art.núm.244111
reponame:Recercat. Dipósit de la Recerca de Catalunya
instname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
instname_str Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
reponame_str Recercat. Dipósit de la Recerca de Catalunya
collection Recercat. Dipósit de la Recerca de Catalunya
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15.812455

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