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metadata.artigo.dc.title: Theoretical and experimental investigation of complex structures citrate of zinc (II)
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: Zn complexes
Theoretical calculations
Electrospray ionisation mass spectrometry (ESI-MS)
metadata.artigo.dc.publisher: Elsevier Jan-2015
metadata.artigo.dc.identifier.citation: BERTOLI, 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.
metadata.artigo.dc.description.abstract: The 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.
metadata.artigo.dc.language: en_US
Appears in Collections:DQI - Artigos publicados em periódicos

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