| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1309278 | Inorganica Chimica Acta | 2015 | 5 Pages |
•Citrate–metal complexes (Zn2+) were studied by theoretical calculations and ESI-MS.•The thermodynamic stability of the metal complex was analyzed.•Complexes present in several biological systems.
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.
Graphical abstractStructures proposals for the complex citrate–Zn2+ and identified by ESI-MS.Figure optionsDownload full-size imageDownload as PowerPoint slide
