Abstract
The magnetic anisotropy parameters of a hexacoordinate trigonally elongated Ni(II) complex with symmetry close to D3d are measured using field-dependent magnetization and High-Field and High-Frequency EPR spectroscopy (D = + 2.95 cm−1, |E/D| = 0.08 from EPR). Wave function based theoretical calculations reproduce fairly well the EPR experimental data and allows analysing the origin of the magnetic anisotropy of the complex. Calculations on model complexes allows getting insight into the origin of the large increase in the axial magnetic anisotropy (D) when the complex is brought to a prismatic geometry with a symmetry close to D3h.
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