Structural determination of Cu and Fe-Citrate complexes: theoretical investigation and analysis by ESI-MS.
作者信息
Bertoli Alexandre C, Carvalho Ruy, Freitas Matheus P, Ramalho Teodorico C, Mancini Daiana T, Oliveira Maria C, de Varennes Amarílis, Dias Ana
机构信息
Departamento 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.
Departamento de Química, Universidade Federal de Lavras, UFLA, 37200-000 Lavras, MG, Brazil.
出版信息
J Inorg Biochem. 2015 Mar;144:31-7. doi: 10.1016/j.jinorgbio.2014.12.008. Epub 2014 Dec 15.
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.
Zotero 插件