Theoretical and experimental investigation of complex structures citrate of zinc (II)

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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.accessioned2020-05-24T23:12:47Z
dc.date.available2020-05-24T23:12:47Z
dc.date.issued2015-01
dc.description.abstractThe combined use of ESI-MS and theoretical calculations for the determination of zinc:citrate 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 thermodynamic stability (ΔH0(aq.)) 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.identifier.citationBERTOLI, A. C. et al. Theoretical and experimental investigation of complex structures citrate of zinc (II). Inorganica Chimica Acta, [S.l.], v. 425, p. 164-168, Jan. 2015. DOI: 10.1016/j.ica.2014.10.025.pt_BR
dc.identifier.urihttps://repositorio.ufla.br/handle/1/41190
dc.identifier.urihttps://www.sciencedirect.com/science/article/abs/pii/S0020169314006495pt_BR
dc.languageen_USpt_BR
dc.publisherElsevierpt_BR
dc.rightsopenAccesspt_BR
dc.sourceInorganica Chimica Actapt_BR
dc.subjectZn complexespt_BR
dc.subjectESI-MSpt_BR
dc.subjectTheoretical calculationspt_BR
dc.subjectElectrospray ionisation mass spectrometry (ESI-MS)pt_BR
dc.titleTheoretical and experimental investigation of complex structures citrate of zinc (II)pt_BR
dc.typeArtigopt_BR

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