Please use this identifier to cite or link to this item:
Full metadata record
DC FieldValueLanguage
dc.creatorBertoli, Alexandre C.-
dc.creatorCarvalho, Ruy-
dc.creatorFreitas, Matheus P.-
dc.creatorRamalho, Teodorico C.-
dc.creatorMancini, Daiana T.-
dc.creatorOliveira, Maria C.-
dc.creatorVarennes, Amarílis de-
dc.creatorDias, Ana-
dc.identifier.citationBERTOLI, A. C. et al. Theoretical spectroscopic studies and identification of metal-citrate (Cd and Pb) complexes by ESI-MS in aqueous solution. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, [S.l.], v. 137, p. 271-280, Feb. 2015. DOI: 10.1016/j.saa.2014.08.053.pt_BR
dc.description.abstractThe 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.pt_BR
dc.sourceSpectrochimica Acta Part A: molecular and Biomolecular Spectroscopypt_BR
dc.subjectCd/Pb complexespt_BR
dc.subjectElectrospray ionization mass spectrometry (ESI-MS)pt_BR
dc.subjectDensity functional theory (DFT)pt_BR
dc.titleTheoretical spectroscopic studies and identification of metal-citrate (Cd and Pb) complexes by ESI-MS in aqueous solutionpt_BR
Appears in Collections:DQI - Artigos publicados em periódicos

Files in This Item:
There are no files associated with this item.

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.