Non-covalent interactions in hexanuclear polyoxidometalates [V(6)(IV)B(20)O(50)H8](8-) An experimental and theoretical approach - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Polyhedron Année : 2022

Non-covalent interactions in hexanuclear polyoxidometalates [V(6)(IV)B(20)O(50)H8](8-) An experimental and theoretical approach

Résumé

A complete study of the optical and magnetic properties of three new {V6-type} polyoxidometalates (NH3CH2CH2CH2NH3)(4){V6B20O50H8}center dot 4H(2)O 1, K-2(NH3CH2CH2NH3)(2.5)(NH3CH2CH2NH2){V6B20O50H8}center dot 2H(2)O 2, and K-2(NH3CH2CH2CH2NH3)(2)(H3O)(2){V(6)B(20)O(5)0H(8)}center dot 8H(2)O 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 {(V6O18)-O-IV}(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 V-IV coordination spheres, thus modifying the V-IV-V-IV exchange coupling. This effect was demonstrated using a simplified binuclear DFT model that predicts a higher V-IV-V-IV antiferromagnetic coupling when the K cations become closer to the oxygen bridge atoms that link the VIV centres of the {(V6O18)-O-IV}(12-) ring.
Fichier principal
Vignette du fichier
Muñoz-Becerra et al-2021-Non-covalent interactions in hexanuclear polyoxidometalates [VIV6B20O50H8]8-.pdf (1.86 Mo) Télécharger le fichier
Muñoz-Becerra_ScienceDirect_files_10Dec2021_09-47-45.919.zip (3.91 Mo) Télécharger le fichier
Origine : Fichiers produits par l'(les) auteur(s)

Dates et versions

hal-03464735 , version 1 (10-12-2021)

Licence

Paternité - Pas d'utilisation commerciale

Identifiants

Citer

Karina Munoz-Becerra, Kerry Wrighton-Araneda, Eric Le Fur, Jean-Yves Saillard, Samia Kahlal, et al.. Non-covalent interactions in hexanuclear polyoxidometalates [V(6)(IV)B(20)O(50)H8](8-) An experimental and theoretical approach. Polyhedron, 2022, 211, pp.115553. ⟨10.1016/j.poly.2021.115553⟩. ⟨hal-03464735⟩
48 Consultations
25 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More