Spectroscopic and computational study reveals exceptionally large single-site magnetic anisotropy in (PPh4)2[ReF6]·2H2O, indicating the microscopic physical mechanism of its magnetic behavior.
Studying of single-molecule magnets has sprung many surprises such as, e.g., quantum tunneling of the magnetization, which is strongly related to the presence of a magnetic anisotropy. Electron spin resonance and inelastic neutron scattering measurements of (PPh 4 ) 2 [ReF 6 ]⋅2H 2 O complex evidence an unprecedented large single-site magnetic anisotropy of D ~ 35 K in this material. Using state-of-the-art ab initio calculations we found that the single-ion anisotropy is indeed very large (but does not exceed 12 K) and revealed the physical mechanism lying behind this phenomenon.
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Taran et al. (2023) studied this question.
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