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Updated: Apr 19, 2026

A Study of the Complexation of MercuryII with Dicysteinyl Tetrapeptides by Electrospray Ionization Mass Spectrometry
Published on: January 8, 2016
Structural determination of Cu and Fe-Citrate complexes: theoretical investigation and analysis by ESI-MS
Alexandre C Bertoli1, Ruy Carvalho2, Matheus P Freitas2
1Departamento de Química, Universidade Federal de Lavras, UFLA, 37200-000 Lavras, MG, Brazil; Instituto de Química, Universidade Federal de Alfenas, UNIFAL, 37130-000 Alfenas, MG, Brazil.
Abstract:
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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