铜和铁-柠檬酸盐配合物的结构测定：通过电喷雾质谱法进行理论研究与分析
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.
报道了电喷雾电离质谱（ESI-MS）与理论计算相结合用于测定柠檬酸盐：金属（金属=铜和铁）结构的研究。质谱分析确定了配合物的化学计量比为1:1和2:1，这与理论计算结果相符。由于柠檬酸的去质子化与最初模拟的情况不同，因此对以2:1比例存在的物种的计算结构进行了重新调整，使其与最初模拟的结果有所差异。在B3LYP/LANL2DZ水平优化得到的配合物的热力学稳定性（ΔH(aq.)(0)）比通过PM6半经验方法得到的配合物更具放能性。
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