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|metadata.artigo.dc.title:||Theoretical spectroscopic studies and identification of metal-citrate (Cd and Pb) complexes by ESI-MS in aqueous solution|
|metadata.artigo.dc.creator:||Bertoli, Alexandre C.|
Freitas, Matheus P.
Ramalho, Teodorico C.
Mancini, Daiana T.
Oliveira, Maria C.
Varennes, Amarílis de
Electrospray ionization mass spectrometry (ESI-MS)
Density functional theory (DFT)
|metadata.artigo.dc.identifier.citation:||BERTOLI, 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.|
|metadata.artigo.dc.description.abstract:||The 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.|
|Appears in Collections:||DQI - Artigos publicados em periódicos|
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