Playing with Magnetic Anisotropy in Hexacoordinated Mononuclear Ni(II) Complexes, An Interplay Between Symmetry and Geometry

Nicolas Suaud (1, 2) , Guillaume Rogez (3) , Jean-Noël Rebilly (4) , Mohammed-Amine Bouammali (1, 2) , Nathalie Guihéry (1, 2) , Anne-Laure Barra (5) , Talal Mallah (4)

1 LCPQ - Laboratoire de Chimie et Physique Quantiques
2 SEM - Systèmes étendus et magnétisme (LCPQ)
3 IPCMS - Institut de Physique et Chimie des Matériaux de Strasbourg
4 ICMMO - Institut de Chimie Moléculaire et des Matériaux d'Orsay
5 LNCMI-G - Laboratoire national des champs magnétiques intenses - Grenoble

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). Wavefunction 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. 2

Domaines: Chimie

Nicolas Suaud, Guillaume Rogez, Jean-Noël Rebilly, Mohammed-Amine Bouammali, Nathalie Guihéry, et al.. Playing with Magnetic Anisotropy in Hexacoordinated Mononuclear Ni(II) Complexes, An Interplay Between Symmetry and Geometry. Applied Magnetic Resonance, 2020, 51, pp.1215-1231. ⟨10.1007/s00723-020-01228-8⟩. ⟨hal-02996042⟩