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Artigo Produção Nacional Revisado por pares
BIBTEX RIS

Structural determination of Cu and Fe–Citrate complexes: theoretical investigation and analysis by ESI-MS

2014; Elsevier BV; Volume: 144; Linguagem: Inglês

10.1016/j.jinorgbio.2014.12.008

ISSN

1873-3344

Autores

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

Tópico(s)

Metal complexes synthesis and properties

Resumo

The 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.

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