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Sensing mechanism elucidation of a chemosensor based on a metal-organic framework selective to explosive aromatic compounds

dc.contributor.authorHidalgo-Rosa Y.
dc.contributor.authorTreto-Suárez M.A.
dc.contributor.authorSchott E.
dc.contributor.authorZarate X.
dc.contributor.authorPáez-Hernández D.
dc.date.accessioned2020-09-02T22:20:30Z
dc.date.available2020-09-02T22:20:30Z
dc.date.issued2020
dc.identifier10.1002/qua.26404
dc.identifier.issn00207608
dc.identifier.urihttps://hdl.handle.net/20.500.12728/4898
dc.descriptionTheoretical elucidation of the turn-off mechanism of the luminescence of a chemosensor based on a metal-organic framework (MOF) [Zn2(OBA)4(BYP)2] (BYP: 4,4′-bipyridine; H2OBA: 4,4′-oxybis[benzoic acid]), selective to nitrobenzene (NB) via quantum chemical computations, is presented. The electronic structure and optical properties of Zn-MOF were investigated through the combination of density functional theory (DFT) and time-dependent DFT methods. Our results indicate that the fluorescence emission is governed by a linker (BPY)-to-linker (OBA) charge transfer (LLCT) involving orbitals π-type. Next, the interaction with the analyte was analyzed, where very interesting results were obtained, that is, the lowest unoccupied molecular orbital is now composed of orbitals from NB, which changes the emissive state of the Zn-MOF. This suggests that the LLCT process is blocked, inducing the fluorescence quenching. Otherwise, the Morokuma-Ziegler energy decomposition and natural orbitals for chemical valence on the Zn-MOF-NB interactions were studied in detail, which illustrate the possible channels of charge transfer between Zn-MOF and NB. Finally, we believe that this proposed methodology can be applied to different chemosensor-analyte systems to evidence the molecular and electronic factors that govern the sensing mechanisms. © 2020 Wiley Periodicals LLC
dc.language.isoen
dc.publisherJohn Wiley and Sons Inc.
dc.subjectluminescence MOFs
dc.subjectnitroaromatic compounds
dc.subjectPET
dc.subjectTD-DFT
dc.subjectBenzoic acid
dc.subjectCharge transfer
dc.subjectElectronic structure
dc.subjectFluorescence
dc.subjectMetal-Organic Frameworks
dc.subjectMolecular orbitals
dc.subjectOptical properties
dc.subjectOrganometallics
dc.subjectQuenching
dc.subjectElectronic factors
dc.subjectElectronic structure and optical properties
dc.subjectEnergy decomposition
dc.subjectFluorescence emission
dc.subjectLowest unoccupied molecular orbital
dc.subjectQuantum chemical computations
dc.subjectTime-dependent DFT
dc.subjectTurn-off mechanisms
dc.subjectDensity functional theory
dc.titleSensing mechanism elucidation of a chemosensor based on a metal-organic framework selective to explosive aromatic compounds
dc.typeArticle


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