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

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MetadadosDescriçãoIdioma
Autor(es): dc.creatorBertoli, Alexandre C.-
Autor(es): dc.creatorCarvalho, Ruy-
Autor(es): dc.creatorFreitas, Matheus P.-
Autor(es): dc.creatorRamalho, Teodorico C.-
Autor(es): dc.creatorMancini, Daiana T.-
Autor(es): dc.creatorOliveira, Maria C.-
Autor(es): dc.creatorVarennes, Amarílis de-
Autor(es): dc.creatorDias, Ana-
Data de aceite: dc.date.accessioned2026-02-09T11:50:15Z-
Data de disponibilização: dc.date.available2026-02-09T11:50:15Z-
Data de envio: dc.date.issued2020-05-24-
Data de envio: dc.date.issued2020-05-24-
Data de envio: dc.date.issued2015-01-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/41190-
Fonte completa do material: dc.identifierhttps://www.sciencedirect.com/science/article/abs/pii/S0020169314006495-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1148540-
Descrição: dc.descriptionThe 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.-
Idioma: dc.languageen-
Publicador: dc.publisherElsevier-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceInorganica Chimica Acta-
Palavras-chave: dc.subjectZn complexes-
Palavras-chave: dc.subjectESI-MS-
Palavras-chave: dc.subjectTheoretical calculations-
Palavras-chave: dc.subjectElectrospray ionisation mass spectrometry (ESI-MS)-
Título: dc.titleTheoretical and experimental investigation of complex structures citrate of zinc (II)-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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