Non-covalent interactions in hexanuclear polyoxidometalates [VIV6B20O50H8]8−. An experimental and theoretical approach

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dc.contributor.authorMuñoz-Becerra, Karina
dc.contributor.authorWrighton-Araneda, Kerry
dc.contributor.authorLe Fur, Eric
dc.contributor.authorSaillard, Jean-Yves
dc.contributor.authorKahlal, Samia
dc.contributor.authorCador, Olivier
dc.contributor.authorParedes-García, Verónica
dc.contributor.authorVenegas-Yazigi, Diego
dc.date.accessioned2024-12-23T14:42:24Z
dc.date.available2024-12-23T14:42:24Z
dc.date.issued2022-01-01
dc.descriptionIndexación: Scopus.
dc.description.abstractA complete study of the optical and magnetic properties of three new {V6-type} polyoxidometalates (NH3CH2CH2CH2NH3)4{V6B20O50H8}·4H2O 1, K2(NH3CH2CH2NH3)2.5(NH3CH2CH2NH2){V6B20O50H8}·2H2O 2, and K2(NH3CH2CH2CH2NH3)2(H3O)2{V6B20O50H8}·8H2O 3 is presented. Using TD-DFT calculations, the assignment of the experimental UV–Visible spectra was established with four absorption bands: a higher in energy assigned to metal-to-metal charge transfer and the remaining associated principally to d-d transitions, demonstrating that the {V6IVO18}12− ring is the principal chromophore for these systems and that the surrounding packing does not have an influence on it. On the other hand, the differences observed in the magnetic properties are caused by the influence of the non-covalent interactions between the potassium ions with some oxygen atoms of the VIV coordination spheres, thus modifying the VIV-VIV exchange coupling. This effect was demonstrated using a simplified binuclear DFT model that predicts a higher VIV-VIV antiferromagnetic coupling when the K cations become closer to the oxygen bridge atoms that link the VIV centres of the {V6IVO18}12− ring. © 2021
dc.description.urihttps://www-sciencedirect-com.recursosbiblioteca.unab.cl/science/article/pii/S0277538721005350?via%3Dihub
dc.identifier.citationPolyhedron, Volume 211, 1 January 2022, Article number 115553
dc.identifier.doi10.1016/j.poly.2021.115553
dc.identifier.issn0277-5387
dc.identifier.urihttps://repositorio.unab.cl/handle/ria/62675
dc.language.isoen
dc.publisherElsevier Ltd
dc.rights.licenseAtribución/Reconocimiento-NoComercial-SinDerivados 4.0 Internacional CC BY-NC-ND 4.0 Deed
dc.rights.urihttps://creativecommons.org/licenses/by-nc-nd/4.0/deed.es
dc.subjectDFT calculations
dc.subjectMagnetic properties
dc.subjectNon-covalent interactions
dc.subjectPolyoxidometalates
dc.subjectSpectroscopic properties
dc.titleNon-covalent interactions in hexanuclear polyoxidometalates [VIV6B20O50H8]8−. An experimental and theoretical approach
dc.typeArtículo
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