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在这项研究中，通过结合电位测量和 DFT 计算研究 L-抗坏血酸与 Fe 3+ 和 Cu 2+ 离子形成络合物的能力，旨在识别配体的配位模式和最可靠的配位模式。配合物。通过水溶液中的电位滴定获得的形态分布（即, 0.16 M NaCl)，并得到 UV-Vis 数据的支持，表明在 1:1 和 1:2 Fe(III) 与配体的比例以及 1:1、1:2 和 1:3 Cu 时发生络合(II) 与配体的比率。首先通过考虑进入金属离子配位层的有效配体的一般平衡来假设最合理的结构：抗坏血酸和氢氧根离子的阴离子形式。因此，利用计算工具来确定假设的复合物形成的可行性。

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In this study, the ability of l-ascorbic acid to form complexes with Fe3+ and Cu2+ ions was investigated by using a combination of potentiometric measurements and DFT computations with the aim to recognize the coordination modes of the ligand and the most reliable complexes. Speciation profiles obtained by potentiometric titrations in aqueous solution (i.e., 0.16 M NaCl), and supported by UV–Vis data, show that a complexation occurs at 1:1 and 1:2 Fe(III)-to-ligand ratios and at 1:1, 1:2 and 1:3 Cu(II)-to-ligand ratios. The most plausible structures were firstly hypothesized by considering a general equilibrium that considers the effective ligands which enter in the coordination sphere of the metal ions: the anionic forms of ascorbic acid and hydroxide ion. Computational tools were, thus, exploited to ascertain the feasibility of the hypothesized complexes formation.