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Issue 26, 2018
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Decoding the role of encapsulated ions in the electronic and magnetic properties of mixed-valence polyoxovanadate capsules {X@V22O54} (X = ClO4, SCN, VO2F2): a combined theoretical approach

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Abstract

The electronic structure and magnetism of mixed-valence, host–guest polyoxovanadates {X@VIV/V22O54} with diamagnetic (X =) ClO4 (Td, 1) and SCN (C∞v, 2) template anions are assessed by means of two theoretical methods: density functional theory and effective Hamiltonian calculations. The results are compared to those obtained for another member of this family with X = VO2F2 (C2v, 3) (see P. Kozłowski et al., Phys. Chem. Chem. Phys., 2017, 19, 29767–29771), for which complementary data are also acquired. It is demonstrated that the X guest anions strongly influence the electronic and magnetic properties of the system, leading to various valence states of vanadium and modifying V–O–V exchange interactions. Our findings are concordant with and elucidate the available experimental data (see K. Y. Monakhov et al., Chem. – Eur. J., 2015, 21, 2387–2397).

Graphical abstract: Decoding the role of encapsulated ions in the electronic and magnetic properties of mixed-valence polyoxovanadate capsules {X@V22O54} (X = ClO4−, SCN−, VO2F2−): a combined theoretical approach

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Publication details

The article was received on 26 Apr 2018, accepted on 08 Jun 2018 and first published on 08 Jun 2018


Article type: Paper
DOI: 10.1039/C8CP02669F
Citation: Phys. Chem. Chem. Phys., 2018,20, 17847-17858
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    Decoding the role of encapsulated ions in the electronic and magnetic properties of mixed-valence polyoxovanadate capsules {X@V22O54} (X = ClO4, SCN, VO2F2): a combined theoretical approach

    A. Notario-Estévez, P. Kozłowski, O. Linnenberg, C. de Graaf, X. López and K. Yu. Monakhov, Phys. Chem. Chem. Phys., 2018, 20, 17847
    DOI: 10.1039/C8CP02669F

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