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Playing with Magnetic Anisotropy in Hexacoordinated Mononuclear Ni(II) Complexes, An Interplay Between Symmetry and Geometry
Applied Magnetic Resonance ( IF 1 ) Pub Date : 2020-09-29 , DOI: 10.1007/s00723-020-01228-8
Nicolas Suaud , Guillaume Rogez , Jean-Noël Rebilly , Mohammed-Amine Bouammali , Nathalie Guihéry , Anne-Laure Barra , Talal Mallah

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

中文翻译:

玩弄六配位单核 Ni(II) 配合物中的磁各向异性,对称性与几何之间的相互作用

使用场相关磁化和高场和高频 EPR 光谱(D = +2.95 cm-1,|E/D|)测量具有接近 D3d 对称性的六坐标三角拉长 Ni(II) 配合物的磁各向异性参数。 = 0.08 来自 EPR)。基于波函数的理论计算很好地再现了 EPR 实验数据,并允许分析复合物磁各向异性的起源。模型复合体的计算允许深入了解当复合体进入对称性接近 D3h 的棱柱几何时轴向磁各向异性 (D) 大幅增加的起源。2
更新日期:2020-09-29
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