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首页> 外文期刊>Chemistry: A European journal >Magnetic Anisotropy of Mononuclear Ni~(II) Complexes: On the Importance of Structural Diversity and the Structural Distortions
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Magnetic Anisotropy of Mononuclear Ni~(II) Complexes: On the Importance of Structural Diversity and the Structural Distortions

机译：单核镍〜（II）配合物的磁各向异性：关于结构多样性和结构畸变的重要性。

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摘要

Mononuclear Ni~(II) complexes are particularly attractive in the area of single-molecule magnets as the axial zerofield splitting (D) for the Ni~(II) complexes is in the range of -200 to +200 cm~(-1). Despite this advantage, very little is known on the origin of anisotropy across various coordination ligands, coordination numbers, and particularly what factors influence the D parameter in these complexes. To answer some of these questions, herein we have undertaken a detailed study of a series of mononuclear Ni~(II) complexes with ab initio calculations. Our results demonstrate that three prominent spin-conserved low-lying d–d transitions contribute significantly to the D value. Variation in the sign and the magnitude of D values are found to correlate to the specific structural distortions. Apart from the metal–ligand bond lengths, two different parameters, namely, ?α and ?β, which are correlated to the cis angles present in the coordination environment, are found to significantly influence the axial D values. Developed magneto–structural D correlations suggest that the D values can be enhanced significantly by fine tuning the structural distortion in the coordination environment. Calculations performed on a series of Ni~(II) models with coordination numbers two to six unfold an interesting observation—the D parameter increases significantly upon a reduction in coordination number compared with a reference octahedral coordination. Besides, if high symmetry is maintained, even larger coordination numbers yield large D values.
机译：单核Ni〜（II）配合物在单分子磁体方面特别有吸引力，因为Ni〜（II）配合物的轴向零场分裂（D）在-200至+200 cm〜（-1）的范围内。尽管有这个优点，但是关于各种配位配体，配位数，特别是什么因素影响这些络合物中D参数的各向异性的起源知之甚少。为了回答其中的一些问题，我们从头开始进行了一系列单核Ni〜（II）配合物的详细研究。我们的结果表明，三个突出的自旋保守的低位d-d跃迁对D值有显着贡献。发现符号值和D值的大小的变化与特定的结构变形相关。除了金属-配体键长以外，还发现了两个不同的参数，即αα和ββ，它们与配位环境中存在的顺角相关，会显着影响轴向D值。发达的磁结构D相关性表明，通过微调配位环境中的结构畸变，可以显着提高D值。在一系列具有2至6的配位数的Ni〜（II）模型上进行的计算展现了一个有趣的发现-与参考八面体配位相比，D值随配位数的减少而显着增加。此外，如果维持高对称性，则甚至更大的配位数也会产生大的D值。

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