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http://repositorio.ufla.br/jspui/handle/1/41190| Title: | Theoretical and experimental investigation of complex structures citrate of zinc (II) |
| Keywords: | Zn complexes ESI-MS Theoretical calculations Electrospray ionisation mass spectrometry (ESI-MS) |
| Issue Date: | Jan-2015 |
| Publisher: | Elsevier |
| 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. |
| 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. |
| URI: | https://www.sciencedirect.com/science/article/abs/pii/S0020169314006495 http://repositorio.ufla.br/jspui/handle/1/41190 |
| Appears in Collections: | DQI - Artigos publicados em periódicos |
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