test_moissonnage_selune
type: Agent

pH influence on the complexation site of Al(III) with protocatechuic acid. A spectroscopic and theoretical approach
type: Dataset
contact point: Organization
  fn: CCSD
keyword: uv-vis-spectroscopy
keyword: aliii-complexation
keyword: td-dft
keyword: dft
keyword: protocatechuate
keyword: chimtheochemical-sciencestheoretical-andor-physical-chemistry
keyword: infoeu-reposemanticsarticle
keyword: journal-articles
landing page: 1386-1425
description: Electronic spectroscopy techniques with the aid of quantum chemical calculations, and notably the Time-Dependent Density Functional Theory, can be used to probe the structure of metal complexes in solution. Here, we report the characterization of Al(III)-protocatechuate in aqueous solution, at pH = 6.5. The exploitation of the UV-vis spectra of the system by chemometric methods highlights the formation of a single complex of stoichiometry 1:1. From different structural hypothesis, the comparison of theoretical and experimental spectra shows that Al(III) forms a monodentate complex with the carboxylate function. This hypothesis is confirmed by the calculation of the complexation reaction pathways. Previous studies report the formation of a chelate involving the ortho-dihydroxyl group, at pH = 3.5. These results illustrate the important dependence of the protonation state of the carboxylic function on the Al(III) fixation site on the studied ligand.
issued: 2026-05-11T17:09:33.692047
language: en
modified: 2026-05-11T17:09:33.692051

pH influence on the complexation site of Al(III) with protocatechuic acid. A spectroscopic and theoretical approach
type: Distribution
access URL: https://hal.science/hal-00807472
format: HTML
issued: 2026-05-11T17:09:33.706677
modified: 2026-05-11T17:09:33.678625