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

Karina Muñoz-Becerra, Kerry Wrighton-Araneda, Eric Le Fur, Jean Yves Saillard, Samia Kahlal, Olivier Cador, Verónica Paredes-García, Diego Venegas-Yazigi

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

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A 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.

Idioma originalInglés
Número de artículo115553
EstadoPublicada - 1 ene. 2022

Áreas temáticas de ASJC Scopus

  • Química física y teórica
  • Química inorgánica
  • Química de los materiales


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