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metadata.artigo.dc.title: Structural determination of Cu and Fe-Citrate complexes: theoretical investigation and analysis by ESI-MS
metadata.artigo.dc.creator: Bertoli, Alexandre C.
Carvalho, Ruy
Freitas, Matheus P.
Ramalho, Teodorico C.
Mancini, Daiana T.
Oliveira, Maria C.
Varennes, Amarílis de
Dias, Ana
metadata.artigo.dc.subject: Cu/Fe complexes
Electrospray ionisation mass spectrometry (ESI-MS)
Density functional theory (DFT)
metadata.artigo.dc.publisher: Elsevier Mar-2015
metadata.artigo.dc.identifier.citation: BERTOLI, A. C. Structural determination of Cu and Fe-Citrate complexes: theoretical investigation and analysis by ESI-MS. Journal of Inorganic Biochemistry, [S.l.], v. 144, p. 31-37, March 2015. DOI: 10.1016/j.jinorgbio.2014.12.008.
metadata.artigo.dc.description.abstract: The combined use of ESI-MS (electrospray ionization-mass spectrometry) and theoretical calculations for the determination of citrate:metal (metal = Cu and Fe) 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 calculated structures readjusted, from what was originally simulated, since the deprotonation of citric acid differed from what was before simulated. The thermodynamic stability (ΔH(aq.)0) of the complexes optimized at the B3LYP/LANL2DZ level was more exoenergetic than for the complexes found by the PM6 semi-empirical method.
metadata.artigo.dc.language: en_US
Appears in Collections:DQI - Artigos publicados em periódicos

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