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

2014; Elsevier BV; Volume: 425; Linguagem: Inglês

10.1016/j.ica.2014.10.025

1873-3255

Alexandre C. Bertoli, Ruy Inácio Neiva de Carvalho, Matheus P. Freitas, Teodorico C. Ramalho, Daiana T. Mancini, M. Conceição Oliveira, Amarílis de Varennes, Ana Paula Soares Dias,

Chemical and Physical Properties in Aqueous Solutions

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.