Characterization of the Fe(III)-Tiron System in Solution through an Integrated Approach Combining NMR Relaxometric, Thermodynamic, Kinetic, and Computational Data.

ABSTRACT: The Fe(III)-Tiron system (Tiron = 4,5-dihydroxy-1,3-benzenedisulfonate) was investigated using a combination of ¹H and ¹⁷O NMR relaxometric studies at variable field and temperature and theoretical calculations at the DFT and NEVPT2 levels. These studies require a detailed knowledge of the speciation in aqueous solution at different pH values. This was achieved using potentiometric and spectrophotometric titrations, which afforded the thermodynamic equilibrium constants characterizing the Fe(III)-Tiron system. A careful control of the pH of the solution and the metal-to-ligand stoichiometric ratio allowed the relaxometric characterization of [Fe(Tiron)₃]^9-, [Fe(Tiron)₂(H₂O)₂]^5-, and [Fe(Tiron)(H_2</

SUBMITTER: Nucera A 

PROVIDER: S-EPMC10015466 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature