Azo-methoxy-calix[4]arene complexes with metal cations for chemical sensor applications: Characterization, QTAIM analyses and dispersion-corrected DFT- computations

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dc.authoridechabaane, mosaab / 0000-0001-9230-3815
dc.contributor.authorGassoumi, B.
dc.contributor.authorEchabaane, M.
dc.contributor.authorBen Mohamed, F. E.
dc.contributor.authorNouar, L.
dc.contributor.authorMadi, F.
dc.contributor.authorKarayel, Arzu
dc.contributor.authorBen Chaabane, R.
dc.date.accessioned2021-11-01T15:06:19Z
dc.date.available2021-11-01T15:06:19Z
dc.date.issued2022
dc.department[Belirlenecek]
dc.description.abstractIn this work, the structures, quantum chemical descriptors, morphologic characterization of the azomethoxy-calix[4]arene were investigated. The analyses and interpretation of the theoretical and the experimental IR spectroscopy results for the corresponding compounds was performed. The complexation of the azo-methoxy-calix[4]arene with Zn2+, Hg2+, Cu2+, Co2+, Ni2+, Pb2+ and Cd2+ metal cations has been calculated by the dispersion corrected density functional theory (DFT-D3). The values of the interaction energies show that the specific molecule is more selective to the Cu2+ cation. The study of the reactivity parameters confirms that the azo-methoxy-calix[4]arene molecule is more reactive and sensitive to the Cu2+ cation than that Co2+ and Cd2+. In addition, the investigation of the electrophilic and nucleophilic sites has been studied by the molecular electrostatic potential (MEP) analysis. The Hirshfeld surface (HS) analysis of the azo-methoxy-calix[4]arene-Cu2+ interaction have been used to understand the Cu...hydrogen-bond donors formed between the cation and the specific compound. The Quantum Theory of Atoms in Molecules (QTAIM) via Non covalent Interaction (NCI) analysis was carried out to demonstrate the nature, the type and the strength of the interaction formed between the Cu2+ cation and the two symmetrical ligands and the cavity. Finally, the chemical sensor properties based on the Si/SiO2/Si3N4/Azo-methoxy-calix[4]arene for detection of Cu2+ cation were studied. Sensing performances are determined with a linear range from 10(-5.2) to 10(-2.2) M. The Si/SiO2/Si3N4/azo-methoxy-calix[4]arene structure is a promoter to have a good performance sensor. (C) 2021 Elsevier B.V. All rights reserved.
dc.description.sponsorshipTunisian's Ministry of high education and scientific researchen_US
dc.description.sponsorshipThe authors acknowledge financial support from the Tunisian's Ministry of high education and scientific research. We thanks to, M.E.C. and F.J.M. Laboratorio Nacional de Supercomputodel Sureste de Mexico (LNS-BUAP) of the CONACyT network of national labora-tories for the computer resources and support provided. We thank to, Dr. Arzu Karayel and Dr. Sevil ozknal for the theoretical calcu-lations of the azo-methoxy-calix [4] arene-cations complexes.en_US
dc.identifier.doi10.1016/j.saa.2021.120242
dc.identifier.issn1386-1425
dc.identifier.issn1873-3557
dc.identifier.pmid34358783
dc.identifier.scopus2-s2.0-85111808860
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.saa.2021.120242
dc.identifier.urihttps://hdl.handle.net/11491/7541
dc.identifier.volume264en_US
dc.identifier.wosWOS:000701648800003
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.institutionauthorKarayel, Arzu
dc.language.isoen
dc.publisherPergamon-Elsevier Science Ltd
dc.relation.ispartofSpectrochimica Acta Part A-Molecular And Biomolecular Spectroscopy
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectAzo-methoxy-calix[4]areneen_US
dc.subjectSEMen_US
dc.subjectBinding energiesen_US
dc.subjectMEPen_US
dc.subjectHirshfeld surface (HS) analysisen_US
dc.subjectQTAIMen_US
dc.subjectNCI-RDGen_US
dc.subjectChemical sensoren_US
dc.titleAzo-methoxy-calix[4]arene complexes with metal cations for chemical sensor applications: Characterization, QTAIM analyses and dispersion-corrected DFT- computations
dc.typeArticle

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