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dc.contributor.authorLópez-Ramírez, María Rosa 
dc.contributor.authorAranda, Daniel
dc.contributor.authorLópez-Tocón, Isabel 
dc.contributor.authorSoto-Martín, Juan 
dc.contributor.authorCastro, José Luis
dc.contributor.authorOtero-Fernández-de-Molina, Juan Carlos 
dc.date.accessioned2023-12-19T08:06:46Z
dc.date.available2023-12-19T08:06:46Z
dc.date.created2023-12-19
dc.date.issued2020-10-08
dc.identifier.citationSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 246 (2021) 119048es_ES
dc.identifier.urihttps://hdl.handle.net/10630/28344
dc.descriptionPolítica de acceso abierto tomada de: https://v2.sherpa.ac.uk/id/publication/15140?template=romeo (Submitted version)es_ES
dc.description.abstractSurface-enhanced Raman scattering of thiobenzoic acid and thiobenzamide have been recorded on three different silver colloids in order to find the chemical species responsible for the spectra and to detect differences in the adsorption with respect to their oxygen counterparts, benzoic acid and benzamide, respectively. Very significant and unexpected shifts of opposite sign between the Raman and SERS wavenumbers have been detected. By comparing the experimental and DFT calculated wavenumbers, it can be concluded that the acid is bonded to the metal as thiobenzoate through the sulfur atom with unidentate coordination. SERS spectra of thiobenzamide can be explained by assuming that it is adsorbed as azanion, like in the case of benzamide, linking to the metal through the sulfur and nitrogen atoms of the ionized thiocarboxamide group. In order to support these conclusions, B3LYP/LanL2DZ force field calculations for different complexes of silver cations with the thiobenzoate anion, the neutral thiobenzamide as well as its azanion have been carried out. Additionally, the 8a;nring mode is the most enhanced band in the SERS of both adsorbates pointing to the participation of a metal-to-molecule resonant charge transfer mechanism.es_ES
dc.description.sponsorshipSpanish MINECO/FEDER (CTQ2015-65816-R) Junta de Andalucía/FEDER (UMA18-FEDERJA-049 and P18-RT-4592) Ramón Areces Foundationes_ES
dc.language.isoenges_ES
dc.publisherElsevieres_ES
dc.rightsinfo:eu-repo/semantics/openAccesses_ES
dc.subjectEfecto Raman de superficie intensificadaes_ES
dc.subjectAdsorciónes_ES
dc.subject.otherThiobenzoices_ES
dc.subject.otherSERSes_ES
dc.subject.otherRamanes_ES
dc.subject.otherAdsorptiones_ES
dc.subject.otherThiobenzamidees_ES
dc.titleDifferentiated adsorption of thiobenzoic acid and thiobenzamide on silver nanoparticles determined by SERS spectroscopy.es_ES
dc.typeinfo:eu-repo/semantics/articlees_ES
dc.centroFacultad de Cienciases_ES
dc.identifier.doi10.1016/j.saa.2020.119048
dc.type.hasVersioninfo:eu-repo/semantics/submittedVersiones_ES


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