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@prefix dct: <http://purl.org/dc/terms/> .
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@prefix xsd: <http://www.w3.org/2001/XMLSchema#> .

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    dct:description """
              Two di-<i>tert</i>-butylphenols incorporating an <i>N</i>-methylbenzimidazole moiety in the <i>ortho</i> or <i>para</i> position have been synthesised (<sup>Me</sup>OH and <sup>pMe</sup>OH, respectively). Their X-ray structures evidence a hydrogen bond between the phenolic proton and the iminic nitrogen atom, whose nature is intra- and intermolecular, respectively. The present studies demonstrate that <sup>Me</sup>OH is readily oxidised by an intramolecular PET mechanism to form the hydrogen-bonded phenoxyl-<i>N</i>-methylbenzimidazolium system (<sup>Me</sup>OH) <sup>.+</sup> , whereas oxidation of <sup>pMe</sup>OH occurs by intermolecular PET, affording the neutral phenoxyl benzimidazole (<sup>pMe</sup>O)<sup>.</sup> system. The deprotonations of <sup>Me</sup>OH and <sup>pMe</sup>OH yield the corresponding phenolate species (<sup>Me</sup>O)<sup>-</sup> and (<sup>pMe</sup>O)<sup>-</sup>, respectively, whilst that of the previously reported <sup>H</sup>OH (analogous to <sup>Me</sup>OH but lacking the <i>N</i>-methyl group) produces an unprecedented hydrogen-bonded phenol benzimidazolate species, as evidenced by its X-ray structure. The latter is believed to be in equilibrium in solution with its tautomeric phenolate form, as suggested by NMR, electrochemistry and DFT studies. The one-electron oxidations of the anions occur by a simple ET process affording phenoxyl radical species, whose electronic structure has been studied by HF-EPR spectroscopy and DFT calculations. In particular, analysis of the <i>g</i><sub>1</sub> tensor shows the order 2.0079>2.0072>2.0069>2.0067 for (<sup>Me</sup>O)<sup>.</sup>, (HO)<sup>.</sup>, (<sup>Me</sup>OH)<sup>.+</sup> and (HOH)<sup>.+</sup>, respectively. (<sup>Me</sup>O)<sup>.</sup> exhibits the largest <i>g</i><sub>1</sub> tensor (2.0079), consistent with the absence of intramolecular hydrogen bond. The <i>g</i><sub>1</sub> tensor of (<sup>H</sup>O)<sup>.</sup> is intermediate between those of (<sup>Me</sup>OH)<sup>.+</sup> and (<sup>Me</sup>O)<sup>.</sup> (<i>g</i><sub>1</sub>=2.0072), indicating that the phenoxyl oxygen is hydrogen-bonded with a neutral benzimidazole partner.
            """ ;
    dct:identifier "hal-00702832" ;
    dct:issued "2026-05-16T12:29:11.437341"^^xsd:dateTime ;
    dct:language "en" ;
    dct:modified "2026-05-16T12:29:11.437348"^^xsd:dateTime ;
    dct:publisher <https://rec.harvest-normandie.data4citizen.com/organization/cce9db95-46d9-4dc2-84b6-764215d0a002> ;
    dct:title "Geometric and electronic structures of phenoxyl radicals hydrogen bonded to neutral and cationic partners" ;
    dcat:contactPoint [ a vcard:Organization ;
            vcard:fn "CCSD" ] ;
    dcat:distribution <https://rec.harvest-normandie.data4citizen.com/dataset/oai-hal-hal-00702832v1/resource/9b0c471f-b235-45d4-ac21-a59f20f06bc1> ;
    dcat:keyword "chimtheochemical-sciencestheoretical-andor-physical-chemistry",
        "density-functional-calculations",
        "electron-transfer",
        "electronic-structure",
        "hydrogen-bonds",
        "infoeu-reposemanticsarticle",
        "journal-articles",
        "phenoxyl-radicals" ;
    dcat:landingPage <ISSN:%200947-6539> .

<ISSN:%200947-6539> a foaf:Document .

<https://rec.harvest-normandie.data4citizen.com/dataset/oai-hal-hal-00702832v1/resource/9b0c471f-b235-45d4-ac21-a59f20f06bc1> a dcat:Distribution ;
    dct:format "HTML" ;
    dct:issued "2026-05-16T12:29:11.464744"^^xsd:dateTime ;
    dct:modified "2026-05-16T12:29:11.411562"^^xsd:dateTime ;
    dct:title "Geometric and electronic structures of phenoxyl radicals hydrogen bonded to neutral and cationic partners" ;
    dcat:accessURL <https://hal.science/hal-00702832> .

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