A Computational-Experimental Approach to Unravel the Excited State Landscape in Heavy-Atom Free BODIPY-Related Dyes

We performed a time-gated laser-spectroscopy study in a set of heavy-atom free single BODIPY fluorophores, supported by accurate, excited-state computational simulations of the key low-lying excited states in these chromophores. Despite the strong fluorescence of these emitters, we observed a signif...

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Detalles Bibliográficos
Autores: Rebollar, Esther, Bañuelos, Jorge, Moya Cerero, Santiago de la, Eng, Julien, Penfold, Thomas, Garcia-Moreno, Inmaculada
Tipo de recurso: artículo
Fecha de publicación:2022
País:España
Institución:Universidad Complutense de Madrid (UCM)
Repositorio:Docta Complutense
Idioma:inglés
OAI Identifier:oai:docta.ucm.es:20.500.14352/72221
Acceso en línea:https://hdl.handle.net/20.500.14352/72221
Access Level:acceso abierto
Palabra clave:547
BODIPY dyes
delayed fluorescence
reverse intersystem crossing
CC2 calculations
laser spectroscopy
Química orgánica (Química)
2306 Química Orgánica
id ES_c0fc136d6fe230ff9a2bb72a4c72e22c
oai_identifier_str oai:docta.ucm.es:20.500.14352/72221
network_acronym_str ES
network_name_str España
repository_id_str
spelling A Computational-Experimental Approach to Unravel the Excited State Landscape in Heavy-Atom Free BODIPY-Related DyesRebollar, EstherBañuelos, JorgeMoya Cerero, Santiago de laEng, JulienPenfold, ThomasGarcia-Moreno, Inmaculada547BODIPY dyesdelayed fluorescencereverse intersystem crossingCC2 calculationslaser spectroscopyQuímica orgánica (Química)2306 Química OrgánicaWe performed a time-gated laser-spectroscopy study in a set of heavy-atom free single BODIPY fluorophores, supported by accurate, excited-state computational simulations of the key low-lying excited states in these chromophores. Despite the strong fluorescence of these emitters, we observed a significant fraction of time-delayed (microseconds scale) emission associated with processes that involved passage through the triplet manifold. The accuracy of the predictions of the energy arrangement and electronic nature of the low-lying singlet and triplet excited states meant that an unambiguous assignment of the main deactivation pathways, including thermally activated delayed fluorescence and/or room temperature phosphorescence, was possible. The observation of triplet state formation indicates a breakthrough in the “classic” interpretation of the photophysical properties of the renowned BODIPY and its derivatives.MDPIUniversidad Complutense de Madrid20222022-01-0120222022-01-01journal articlehttp://purl.org/coar/resource_type/c_6501info:eu-repo/semantics/articleapplication/pdfhttps://hdl.handle.net/20.500.14352/72221reponame:Docta Complutenseinstname:Universidad Complutense de Madrid (UCM)Inglésengopen accesshttp://purl.org/coar/access_right/c_abf2Atribución 3.0 Españahttps://creativecommons.org/licenses/by/3.0/es/info:eu-repo/semantics/openAccessoai:docta.ucm.es:20.500.14352/722212026-06-02T12:44:21Z
dc.title.none.fl_str_mv A Computational-Experimental Approach to Unravel the Excited State Landscape in Heavy-Atom Free BODIPY-Related Dyes
title A Computational-Experimental Approach to Unravel the Excited State Landscape in Heavy-Atom Free BODIPY-Related Dyes
spellingShingle A Computational-Experimental Approach to Unravel the Excited State Landscape in Heavy-Atom Free BODIPY-Related Dyes
Rebollar, Esther
547
BODIPY dyes
delayed fluorescence
reverse intersystem crossing
CC2 calculations
laser spectroscopy
Química orgánica (Química)
2306 Química Orgánica
title_short A Computational-Experimental Approach to Unravel the Excited State Landscape in Heavy-Atom Free BODIPY-Related Dyes
title_full A Computational-Experimental Approach to Unravel the Excited State Landscape in Heavy-Atom Free BODIPY-Related Dyes
title_fullStr A Computational-Experimental Approach to Unravel the Excited State Landscape in Heavy-Atom Free BODIPY-Related Dyes
title_full_unstemmed A Computational-Experimental Approach to Unravel the Excited State Landscape in Heavy-Atom Free BODIPY-Related Dyes
title_sort A Computational-Experimental Approach to Unravel the Excited State Landscape in Heavy-Atom Free BODIPY-Related Dyes
dc.creator.none.fl_str_mv Rebollar, Esther
Bañuelos, Jorge
Moya Cerero, Santiago de la
Eng, Julien
Penfold, Thomas
Garcia-Moreno, Inmaculada
author Rebollar, Esther
author_facet Rebollar, Esther
Bañuelos, Jorge
Moya Cerero, Santiago de la
Eng, Julien
Penfold, Thomas
Garcia-Moreno, Inmaculada
author_role author
author2 Bañuelos, Jorge
Moya Cerero, Santiago de la
Eng, Julien
Penfold, Thomas
Garcia-Moreno, Inmaculada
author2_role author
author
author
author
author
dc.contributor.none.fl_str_mv Universidad Complutense de Madrid
dc.subject.none.fl_str_mv 547
BODIPY dyes
delayed fluorescence
reverse intersystem crossing
CC2 calculations
laser spectroscopy
Química orgánica (Química)
2306 Química Orgánica
topic 547
BODIPY dyes
delayed fluorescence
reverse intersystem crossing
CC2 calculations
laser spectroscopy
Química orgánica (Química)
2306 Química Orgánica
description We performed a time-gated laser-spectroscopy study in a set of heavy-atom free single BODIPY fluorophores, supported by accurate, excited-state computational simulations of the key low-lying excited states in these chromophores. Despite the strong fluorescence of these emitters, we observed a significant fraction of time-delayed (microseconds scale) emission associated with processes that involved passage through the triplet manifold. The accuracy of the predictions of the energy arrangement and electronic nature of the low-lying singlet and triplet excited states meant that an unambiguous assignment of the main deactivation pathways, including thermally activated delayed fluorescence and/or room temperature phosphorescence, was possible. The observation of triplet state formation indicates a breakthrough in the “classic” interpretation of the photophysical properties of the renowned BODIPY and its derivatives.
publishDate 2022
dc.date.none.fl_str_mv 2022
2022-01-01
2022
2022-01-01
dc.type.none.fl_str_mv journal article
http://purl.org/coar/resource_type/c_6501
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv https://hdl.handle.net/20.500.14352/72221
url https://hdl.handle.net/20.500.14352/72221
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
Atribución 3.0 España
https://creativecommons.org/licenses/by/3.0/es/
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
Atribución 3.0 España
https://creativecommons.org/licenses/by/3.0/es/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv MDPI
publisher.none.fl_str_mv MDPI
dc.source.none.fl_str_mv reponame:Docta Complutense
instname:Universidad Complutense de Madrid (UCM)
instname_str Universidad Complutense de Madrid (UCM)
reponame_str Docta Complutense
collection Docta Complutense
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,300724

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