@prefix dcat: <http://www.w3.org/ns/dcat#> .
@prefix dct: <http://purl.org/dc/terms/> .
@prefix foaf: <http://xmlns.com/foaf/0.1/> .
@prefix vcard: <http://www.w3.org/2006/vcard/ns#> .
@prefix xsd: <http://www.w3.org/2001/XMLSchema#> .

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    dct: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.
            """ ;
    dct:identifier "hal-00807472" ;
    dct:issued "2026-05-11T17:09:33.692047"^^xsd:dateTime ;
    dct:language "en" ;
    dct:modified "2026-05-11T17:09:33.692051"^^xsd:dateTime ;
    dct:publisher <https://rec.harvest-normandie.data4citizen.com/organization/cce9db95-46d9-4dc2-84b6-764215d0a002> ;
    dct:title "pH influence on the complexation site of Al(III) with protocatechuic acid. A spectroscopic and theoretical approach" ;
    dcat:contactPoint [ a vcard:Organization ;
            vcard:fn "CCSD" ] ;
    dcat:distribution <https://rec.harvest-normandie.data4citizen.com/dataset/oai-hal-hal-00807472v1/resource/7448a22a-d56d-45dc-ac26-184bd82a5f3a> ;
    dcat:keyword "aliii-complexation",
        "chimtheochemical-sciencestheoretical-andor-physical-chemistry",
        "dft",
        "infoeu-reposemanticsarticle",
        "journal-articles",
        "protocatechuate",
        "td-dft",
        "uv-vis-spectroscopy" ;
    dcat:landingPage <ISSN:%201386-1425> .

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    dct:issued "2026-05-11T17:09:33.706677"^^xsd:dateTime ;
    dct:modified "2026-05-11T17:09:33.678625"^^xsd:dateTime ;
    dct:title "pH influence on the complexation site of Al(III) with protocatechuic acid. A spectroscopic and theoretical approach" ;
    dcat:accessURL <https://hal.science/hal-00807472> .

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