Theoretical spectroscopic studies and identification of metal-citrate (Cd and Pb) complexes by ESI-MS in aqueous solution

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MetadadosDescriçãoIdioma
Autor(es): dc.creatorBertoli, Alexandre C.-
Autor(es): dc.creatorCarvalho, Ruy-
Autor(es): dc.creatorFreitas, Matheus P.-
Autor(es): dc.creatorRamalho, Teodorico C.-
Autor(es): dc.creatorMancini, Daiana T.-
Autor(es): dc.creatorOliveira, Maria C.-
Autor(es): dc.creatorVarennes, Amarílis de-
Autor(es): dc.creatorDias, Ana-
Data de aceite: dc.date.accessioned2026-02-09T12:02:30Z-
Data de disponibilização: dc.date.available2026-02-09T12:02:30Z-
Data de envio: dc.date.issued2020-05-24-
Data de envio: dc.date.issued2020-05-24-
Data de envio: dc.date.issued2015-02-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/41189-
Fonte completa do material: dc.identifierhttps://www.sciencedirect.com/science/article/abs/pii/S138614251401244X-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1153037-
Descrição: dc.descriptionThe combined use of ESI-MS, FTIR-ATR and theoretical calculations for the determination of metal-citrate (metal = Cd and Pb) structures are reported. Mass spectrometry allowed to determine the stoichiometry 1:1 and 2:1 of the complexes, corroborating the theoretical calculations. The species found in the ratio 2:1 had their molecular structures readjusted, since the deprotonation of citric acid differed from what was simulated. The calculations of thermodynamic stability (ΔH0(aq.)) for the complexes obtained by B3LYP/LANL2DZ were more exoenergetic than those found by PM6. However, for both methods, the stability of the complexes follows a trend, that is, the lowest-energy isomers in PM6 are also the most stable in B3LYP/LANL2DZ. The infrared analysis suggested that carboxyl groups are complexation sites and hydrogen bonds can help in the stability of the complexes. The vibrational frequencies in B3LYP/LANL2DZ had a good correlation with the experimental infrared results.-
Idioma: dc.languageen-
Publicador: dc.publisherElsevier-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceSpectrochimica Acta Part A: molecular and Biomolecular Spectroscopy-
Palavras-chave: dc.subjectCd/Pb complexes-
Palavras-chave: dc.subjectESI-MS-
Palavras-chave: dc.subjectFTIR-ATR-
Palavras-chave: dc.subjectDFT-
Palavras-chave: dc.subjectPM6-
Palavras-chave: dc.subjectElectrospray ionization mass spectrometry (ESI-MS)-
Palavras-chave: dc.subjectDensity functional theory (DFT)-
Título: dc.titleTheoretical spectroscopic studies and identification of metal-citrate (Cd and Pb) complexes by ESI-MS in aqueous solution-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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