A Computational-Experimental Approach to Unravel the Excited State Landscape in Heavy-Atom Free BODIPY-Related Dyes
dc.contributor.author | Rebollar, Esther | |
dc.contributor.author | Bañuelos Prieto, Jorge | |
dc.contributor.author | de la Moya, Santiago | |
dc.contributor.author | Eng, Julien | |
dc.contributor.author | Penfold, Thomas | |
dc.contributor.author | García Moreno, Inmaculada | |
dc.date.accessioned | 2022-08-12T10:39:22Z | |
dc.date.available | 2022-08-12T10:39:22Z | |
dc.date.issued | 2022 | |
dc.identifier.citation | Molecules 27(15) : (2022) // Article ID 4683 | es_ES |
dc.identifier.issn | 1420-3049 | |
dc.identifier.uri | http://hdl.handle.net/10810/57304 | |
dc.description.abstract | 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. | es_ES |
dc.description.sponsorship | This research was funded by Spanish Ministerio de Economia y Competitividad (project PID2020-114755GB-C31, C32 and C33) and Gobierno Vasco (IT1639-22). | es_ES |
dc.language.iso | eng | es_ES |
dc.publisher | MDPI | es_ES |
dc.relation | info:eu-repo/grantAgreement/MICINN/PID2020-114755GB-C31 | es_ES |
dc.relation | info:eu-repo/grantAgreement/MICINN/PID2020-114755GB-C32 | es_ES |
dc.relation | info:eu-repo/grantAgreement/MICINN/PID2020-114755GB-C33 | es_ES |
dc.rights | info:eu-repo/semantics/openAccess | es_ES |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
dc.subject | BODIPY dyes | es_ES |
dc.subject | delayed fluorescence | es_ES |
dc.subject | reverse intersystem crossing | es_ES |
dc.subject | CC2 calculations | es_ES |
dc.subject | laser spectroscopy | es_ES |
dc.title | A Computational-Experimental Approach to Unravel the Excited State Landscape in Heavy-Atom Free BODIPY-Related Dyes | es_ES |
dc.type | info:eu-repo/semantics/article | es_ES |
dc.date.updated | 2022-08-11T11:51:23Z | |
dc.rights.holder | © 2022 by the authors.Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https:// creativecommons.org/licenses/by/ 4.0/). | es_ES |
dc.relation.publisherversion | https://www.mdpi.com/1420-3049/27/15/4683 | es_ES |
dc.identifier.doi | 10.3390/molecules27154683 | |
dc.departamentoes | Química física | |
dc.departamentoeu | Kimika fisikoa |
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Except where otherwise noted, this item's license is described as © 2022 by the authors.Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https:// creativecommons.org/licenses/by/ 4.0/).