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首页> 外文期刊>Dalton transactions: An international journal of inorganic chemistry >Rationalizing the sign and magnitude of the magnetic coupling and anisotropy in dinuclear manganese(iii) complexes
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Rationalizing the sign and magnitude of the magnetic coupling and anisotropy in dinuclear manganese(iii) complexes

机译：在核锰（III）复合物中的磁偶联和各向异性的标志和幅度合理化

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摘要

We have synthesised twelve manganese( III ) dinuclear complexes, 1–12 , in order to understand the origin of magnetic exchange ( J ) between the metal centres and the magnetic anisotropy ( D ) of each metal ion using a combined experimental and theoretical approach. All twelve complexes contain the same bridging ligand environment of one μ-oxo and two μ-carboxylato, that helped us to probe how the structural parameters, such as bond distance, bond angle and especially Jahn–Teller dihedral angle affect the magnetic behaviour. Among the twelve complexes, we found ferromagnetic coupling for five and antiferromagnetic coupling for seven. DFT computed the J and ab initio methods computed the D parameter, and are in general agreement with the experimentally determined values. The dihedral angle between the two Jahn–Teller axes of the constituent Mn ~(III) ions are found to play a key role in determining the sign of the magnetic coupling. Magneto-structural correlations are developed by varying the Mn–O distance and the Mn–O–Mn angle to understand how the magnetic coupling changes upon these structural changes. Among the developed correlations, the Mn–O distance is found to be the most sensitive parameter that switches the sign of the magnetic coupling from negative to positive. The single-ion zero-field splitting of the Mn ~(III) centres is found to be negative for complexes 1–11 and positive for complex 12 . However, the zero-field splitting of the S = 4 state for the ferromagnetic coupled dimers is found to be positive, revealing a significant contribution from the exchange anisotropy – a parameter which has long been ignored as being too small to be effective.
机译：我们合成了十二个锰（III）二维络合物，1-12，以便使用组合的实验和理论方法了解金属中心和每个金属离子的磁各向异性（D）之间的磁交换（J）的起源。所有12个复合物含有一个μ-氧代和两个μ-羧酸盐的相同桥接配体环境，有助于我们探测结构参数如何，例如粘合距离，键角，尤其是Jahn-alter Dihedral角度影响磁性行为。在十二个复合物中，我们发现了用于五个和反铁磁耦合的铁磁耦合。 DFT计算了J和AB Initio方法计算了D参数，并且与实验确定的值一般协议。发现组成Mn〜（III）离子的两个Jahn-alter轴之间的二偏角角度在确定磁耦合的符号时起着关键作用。通过改变Mn-O距离和Mn-O-Mn角度来开发磁结构相关性，以了解磁耦合如何改变这些结构变化。在发达的相关性中，发现MN-O距离是最敏感的参数，其将磁耦合的符号从负面切换为正。发现Mn〜（III）中心的单离子零场分裂为复合物1-11和复合物12的阳性为阴性。然而，发现铁磁性耦合二聚体的S = 4状态的零场分裂是阳性的，揭示了交换各向异性的显着贡献 - 长期被忽略的参数太小而无法有效。

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