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Quantum chemical elucidation of the turn-on luminescence mechanism in two new Schiff bases as selective chemosensors of Zn2+: Synthesis, theory and bioimaging applications

dc.contributor.authorBerrones-Reyes J.C.
dc.contributor.authorMuñoz-Flores B.M.
dc.contributor.authorCantón-Diáz A.M.
dc.contributor.authorTreto-Suárez M.A.
dc.contributor.authorPáez-Hernández D.
dc.contributor.authorSchott E.
dc.contributor.authorZarate X.
dc.contributor.authorJiménez-Pérez V.M.
dc.date.accessioned2020-09-02T22:13:07Z
dc.date.available2020-09-02T22:13:07Z
dc.date.issued2019
dc.identifier10.1039/c9ra05010h
dc.identifier.citation9, 53, 30778-30789
dc.identifier.issn20462069
dc.identifier.urihttps://hdl.handle.net/20.500.12728/3742
dc.descriptionWe report the synthesis and characterization of two new selective zinc sensors (S,E)-11-amino-8-((2,4-di-tert-butyl-1-hydroxybenzylidene) amino)-11-oxopentanoic acid (A) and (S,E)-11-amino-8-((8-hydroxybenzylidene)amino)-11-oxopentanoic acid (B) based on a Schiff base and an amino acid. The fluorescent probes, after binding to Zn2+ ions, presented an enhancement in fluorescent emission intensity up to 30 times (ϕ = A 50.10 and B 18.14%). The estimated LOD for compounds A and B was 1.17 and 1.20 μM respectively (mixture of acetonitrile : water 1 : 1). Theoretical research has enabled us to rationalize the behaviours of the two selective sensors to Zn2+ synthesized in this work. Our results showed that in the free sensors, PET and ESIPT are responsible for the quenching of the luminescence and that the turn-on of luminescence upon coordination to Zn2+ is mainly induced by the elimination of the PET, which is deeply analysed through EDA, NOCV, molecular structures, excited states and electronic transitions via TD-DFT computations. Confocal fluorescence microscopy experiments demonstrate that compound A could be used as a fluorescent probe for Zn2+ in living cells. © The Royal Society of Chemistry.
dc.language.isoen
dc.publisherRoyal Society of Chemistry
dc.titleQuantum chemical elucidation of the turn-on luminescence mechanism in two new Schiff bases as selective chemosensors of Zn2+: Synthesis, theory and bioimaging applications
dc.typeArticle


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