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Decoding the role of encapsulated ions in electronic and magnetic properties of mixed-valent polyoxovanadate capsules {X@V22O54} (X = ClO4–, SCN–, VO2F2–): A combined theoretical approach

Abstract

Electronic structure and magnetism of mixed-valent, 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 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 Chem. Eur. J., 2015, 21, 2387–2397).

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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, Accepted Manuscript
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    Decoding the role of encapsulated ions in electronic and magnetic properties of mixed-valent 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. Monakhov, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP02669F

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