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  2. Instituto de Ciências Naturais - ICN
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Use este identificador para citar ou linkar para este item: http://repositorio.ufla.br/jspui/handle/1/41193
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Campo DCValorIdioma
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.date.accessioned2020-05-24T23:20:13Z-
dc.date.available2020-05-24T23:20:13Z-
dc.date.issued2015-03-
dc.identifier.citationBERTOLI, 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.pt_BR
dc.identifier.urihttps://www.sciencedirect.com/science/article/pii/S0162013414003018pt_BR
dc.identifier.urihttp://repositorio.ufla.br/jspui/handle/1/41193-
dc.description.abstractThe 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.pt_BR
dc.languageen_USpt_BR
dc.publisherElsevierpt_BR
dc.rightsrestrictAccesspt_BR
dc.sourceJournal of Inorganic Biochemistrypt_BR
dc.subjectCu/Fe complexespt_BR
dc.subjectESI-MSpt_BR
dc.subjectDFTpt_BR
dc.subjectPM6pt_BR
dc.subjectElectrospray ionisation mass spectrometry (ESI-MS)pt_BR
dc.subjectDensity functional theory (DFT)pt_BR
dc.titleStructural determination of Cu and Fe-Citrate complexes: theoretical investigation and analysis by ESI-MSpt_BR
dc.typeArtigopt_BR
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