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dc.contributor.authorLemos de Souza, Michele
dc.contributor.authorValdivia Mantas, Samuel
dc.contributor.authorOtero-Fernández-de-Molina, Juan Carlos 
dc.contributor.authorLópez-Tocón, Isabel 
dc.date.accessioned2023-02-23T07:34:39Z
dc.date.available2023-02-23T07:34:39Z
dc.date.issued2023-01-20
dc.identifier.citationDe Souza ML, Valdivia S, Otero JC, López-Tocón I. Sensing Bisphenol A by Means of Surface-Enhanced Raman Spectroscopy and DFT Calculations to Elucidate the Enhancement Mechanism That Dominates the Spectrum. Chemosensors. 2023; 11(2):78. https://doi.org/10.3390/chemosensors11020078es_ES
dc.identifier.urihttps://hdl.handle.net/10630/26044
dc.description.abstractSurface-Enhanced Raman Spectroscopy (SERS) was employed as a spectroscopic tool to detect Bisphenol A (BPA), a building block in polycarbonate and epoxy resins or an additive in other polymer plastics like PVC, which has an endocrine disruptor effect. Silver nanoparticles (AgNPs) synthesized by using different reducing agents such as hydroxylamine (Ag@HX), citrate (Ag@Cit), borohydride (Ag@BH), and β-cyclodextrin (Ag@βCD) were employed, aiming to select the best standard SERS substrate. The lowest limit of quantification was reached at a concentration of 0.01 mM (2.3 μg/mL) of a sonicated aqueous solution by using Ag@Cit NPs and identifying two enhanced bands recorded at about 350 and 460 cm−1. In order to gain insight into the nature of the enhanced bands, and therefore into which mechanism governs the SERS signal, electrochemical spectra recorded at different electrode potentials were acquired and TD-DFT calculations were applied to a neutral silver complex of BPA, Ag2-BPA, and to its monohydroxylated chemical specie, Ag2-BPA(OH), which is present in sonicated solution. The calculated electronic structure and the resonance Raman spectra point out that a surface plasmon-like resonance inside the silver cluster dominates the SERS spectrum corresponding to the physisorbed BPA(OH) species, a charge transfer enhancement mechanism or an intramolecular resonance transition localized in the phenolic framework was then discardedes_ES
dc.description.sponsorshipThis research was funded by Junta de Andalucía/FEDER (UMA18-FEDERJA-049 and P18-RT-4592). Partial funding for open access charge: Universidad de Málagaes_ES
dc.language.isoenges_ES
dc.publisherIOAP-MDPIes_ES
dc.rightsinfo:eu-repo/semantics/openAccesses_ES
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/*
dc.subjectEspectroscopíaes_ES
dc.subject.otherSERS spectroscopyes_ES
dc.subject.otherNanoparticleses_ES
dc.subject.otherBisphenol Aes_ES
dc.subject.otherDFT calculationses_ES
dc.titleSensing Bisphenol A by Means of Surface-Enhanced Raman Spectroscopy and DFT Calculations to Elucidate the Enhancement Mechanism That Dominates the Spectrumes_ES
dc.typeinfo:eu-repo/semantics/articlees_ES
dc.centroFacultad de Cienciases_ES
dc.identifier.doihttps://doi.org/10.3390/chemosensors11020078
dc.rights.ccAtribución 4.0 Internacional*
dc.type.hasVersioninfo:eu-repo/semantics/publishedVersiones_ES


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