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Radiative decay channel assessment to understand the sensing mechanism of a fluorescent turn-on Al3+ chemosensor

dc.contributor.authorTreto-Suárez M.A.
dc.contributor.authorHidalgo-Rosa Y.
dc.contributor.authorSchott E.
dc.contributor.authorZarate X.
dc.contributor.authorPáez-Hernández D.
dc.date.accessioned2020-09-02T22:29:24Z
dc.date.available2020-09-02T22:29:24Z
dc.date.issued2020
dc.identifier10.1002/qua.26083
dc.identifier.citation120, 3, -
dc.identifier.issn00207608
dc.identifier.urihttps://hdl.handle.net/20.500.12728/6442
dc.descriptionThe turn-on luminescent chemosensor [2-Hydroxy-1-naphthaldehyde-(2-pyridyl) hydrazone] (L), selective to Al3+ ions, was studied by means of density functional theory (DFT) and time-dependent-DFT quantum mechanics calculations. The UV-Vis absorption and the radiative channel from the adiabatic S1 excited state were assessed in order to elucidate the selective sensing mechanism of L to Al3+ ions. We found that twisted intramolecular charge transfer (TICT) and photoelectron transfer (PET), which alter the emissive state, are responsible for the luminescence quenching in L. After coordination with Al3+, the TICT is blocked, and PET is no longer possible. So, the emission of the coordination complex is activated, and a fluorescence effect enhanced by chelation is observed. For compounds with Zn2+ and Cd2+, the luminescence quenching is caused by PET, while for Ni2+, ligand to metal charge transfer is the prominent mechanism. To go into more detail, the metal-ligand interaction was analyzed via the Morokuma-Ziegler energy decomposition scheme and the natural orbital of chemical valence. © 2019 Wiley Periodicals, Inc.
dc.language.isoen
dc.publisherJohn Wiley and Sons Inc.
dc.subjectCHEF
dc.subjectfluorescence
dc.subjectPET
dc.subjectTD-DFT
dc.subjectTICT
dc.subjectCharge transfer
dc.subjectChemical analysis
dc.subjectDynamic mechanical analysis
dc.subjectExcited states
dc.subjectFluorescence
dc.subjectLigands
dc.subjectPolyethylene terephthalates
dc.subjectQuantum theory
dc.subjectQuenching
dc.subjectCHEF
dc.subjectLigand-to-metal charge transfers
dc.subjectLuminescence quenching
dc.subjectMetal-ligand interactions
dc.subjectRadiative decay channels
dc.subjectTD-DFT
dc.subjectTICT
dc.subjectTwisted intra-molecular charge transfers
dc.subjectDensity functional theory
dc.titleRadiative decay channel assessment to understand the sensing mechanism of a fluorescent turn-on Al3+ chemosensor
dc.typeArticle


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