Theoretical study of 8-hydroxyquinoline derivatives as potential antennas in lanthanide complexes: Photophysical properties and elucidation of energy transfer pathways

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dc.contributor.authorSantoyo-Flores, Juan Julián
dc.contributor.authorPáez-Hernández, Dayán
dc.date.accessioned2024-05-10T19:31:29Z
dc.date.available2024-05-10T19:31:29Z
dc.date.issued2022-05-15
dc.descriptionIndexación: Scopus.
dc.description.abstractA series of 8-hydroxyquinoline derivatives were theoretically characterized and tested as potential antennas in a set of designed lanthanide complexes. The molecular structure and ligand localized nature of the excited states were studied in the framework of the multiconfigurational methods CASSCF/NEVPT2 combined with TD-DFT-based approaches, which allow applying a fragmentation scheme in the analysis of the most probable sensitization pathway via antenna effect. The photophysical properties of all the complexes and antennas were carefully analyzed, predicting the most probable energy transfer pathways. Rate constants for photophysical processes involved in the mechanism showed a significant contribution of the vibronic coupling in all cases, and the predominant intersystem-crossing between S1 and T1 states was demonstrated from the analysis of the nature of the wave function of those states. The energy transfer process described herein demonstrates the possibility of Eu(III) and Nd(III) sensitization by the studied ligands. The proposed methodology gives a complete picture of the antenna excited state dynamics. © 2022 Wiley Periodicals LLC.
dc.description.urihttps://onlinelibrary-wiley-com.recursosbiblioteca.unab.cl/doi/10.1002/qua.26880
dc.identifier.citationInternational Journal of Quantum Chemistry, Volume 122, Issue 10, 15 May 2022, Article number e26880
dc.identifier.doi10.1002/qua.26880
dc.identifier.issn0020-7608
dc.identifier.urihttps://repositorio.unab.cl/handle/ria/56681
dc.language.isoen
dc.publisherJohn Wiley and Sons Inc
dc.rights.licenseCC BY 4.0 DEED Atribución 4.0 Internacional
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/deed.es
dc.subject8-hydroxyquinoline derivatives
dc.subjectAntenna effect
dc.subjectCASSCF/NEVPT2
dc.subjectEnergy transfer
dc.subjectISC
dc.subjectLanthanides
dc.subjectTD-DFT
dc.subjectVibronic coupling
dc.titleTheoretical study of 8-hydroxyquinoline derivatives as potential antennas in lanthanide complexes: Photophysical properties and elucidation of energy transfer pathways
dc.typeArtículo
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