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The electronic structure and magnetism of mixed-valence, host-guest polyoxovanadates {X@VO 54 } with diamagnetic (X =) ClO 4  - (T d , 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 = VO 2 F 2  - (C 2v , 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).

physical chemistry chemical physics/pccp. physical chemistry chemical physics

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