Journal
JOURNAL OF MOLECULAR LIQUIDS
Volume 355, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.molliq.2022.118973
Keywords
Ascorbic acid; Iron ascorbate complexes; Copper ascorbate complexes; Stability constants; DFT; TDDFT
Funding
- Dipartimento di Chimica e Tecnologie Chimiche, Universita della Calabria
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This study investigates the ability of L-ascorbic acid to form complexes with Fe3+ and Cu2+ ions using potentiometric measurements and DFT computations, and identifies the most reliable complex structures.
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. (C) 2022 Elsevier B.V. All rights reserved.
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