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DFT/MRCI assessment of the excited-state interplay in a coumarin-schiff Mg2+ fluorescent sensor

dc.contributor.authorZarate X.
dc.contributor.authorRodriguez-Serrano A.
dc.contributor.authorSchott E.
dc.contributor.authorTatchen J.
dc.date.accessioned2020-09-02T22:30:40Z
dc.date.available2020-09-02T22:30:40Z
dc.date.issued2020
dc.identifier10.1002/jcc.26086
dc.identifier.citation41, 2, 136-146
dc.identifier.issn01928651
dc.identifier.urihttps://hdl.handle.net/20.500.12728/6669
dc.descriptionFluorescent sensors with selectivity and sensitivity to metal ions are an active field in supramolecular chemistry for biochemical, analytical, and environmental problems. Mg2+ is one of the most abundant divalent ions in the cell, and it plays a critical role in many biological processes. Coumarin-based sensors are widely used as desirable fluorophore and binding moieties showing a remarkable sensitivity and fluorometric enhancement for Mg2+. In this work, density functional theory/multireference configuration interaction (DFT/MRCI) calculations were performed in order to understand the sensing behavior of the organic fluorescent sensor 7-hydroxy-4-methyl-8-((2-(pyridin-2-yl)hydrazono)methyl)-2H-chromen-2-one (PyHC) in ethanol to solvated Mg2+ ions. The computed optical properties reproduce well-reported experimental data. Our results suggest that after photoexcitation of the free PyHC, a photo-induced electron transfer (PET) mechanism may compete with the fluorescence decay to the ground state. In contrast, this PET channel is no longer available in the complex with Mg2+ making the emissive decay more efficient. © 2019 Wiley Periodicals, Inc. © 2019 Wiley Periodicals, Inc.
dc.language.isoen
dc.publisherJohn Wiley and Sons Inc.
dc.subjectcoumarins
dc.subjectDFT/MRCI
dc.subjectfluorescence
dc.subjectmetal sensors
dc.subjectMg2+
dc.subjectSchiff base
dc.subjectChemical analysis
dc.subjectDensity functional theory
dc.subjectFluorescence
dc.subjectGround state
dc.subjectMagnesium compounds
dc.subjectMetal ions
dc.subjectMetals
dc.subjectOptical properties
dc.subjectSupramolecular chemistry
dc.subjectConfiguration interactions
dc.subjectcoumarins
dc.subjectDft/mrci
dc.subjectEnvironmental problems
dc.subjectMetal sensors
dc.subjectPhoto-induced electron transfer
dc.subjectSchiff-base
dc.subjectSelectivity and sensitivity
dc.subjectExcited states
dc.titleDFT/MRCI assessment of the excited-state interplay in a coumarin-schiff Mg2+ fluorescent sensor
dc.typeArticle


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