Journal
INORGANICA CHIMICA ACTA
Volume 425, Issue -, Pages 164-168Publisher
ELSEVIER SCIENCE SA
DOI: 10.1016/j.ica.2014.10.025
Keywords
Zn complexes; ESI-MS; Theoretical calculations
Categories
Funding
- Coordenacao de Aperfeicoamento de Pessoal de Nivel Superior - Brazil (CAPES)
- Laboratorio de Modelagem Molecular da Universidade Federal de Lavras (UFLA)
- Instituto Superior de Agronomia (ISAUL)
- Instituto Superior Tecnico da Universidade de Lisboa (NO IST-RNEM)
- FCT-Fundacao para a Ciencia e Tecnologia
- Fundacao de Amparo a Pesquisa do Estado de Minas Gerais - Brazil (FAPEMIG)
- CNPq - Brazil
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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 (Delta H-(aq.)(0)) of the complexes optimized at the B3LYP/LANL2DZlevel was more exoenergetic than for the complexes found by the PM6 semi-empirical method. (C) 2014 Elsevier B.V. All rights reserved.
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