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首页> 外文期刊>Dalton transactions: An international journal of inorganic chemistry >Theoretical magnetochemistry of dinuclear manganese complexes: Broken symmetry density functional theory investigation on the influence of bridging motifs on structure and magnetism
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Theoretical magnetochemistry of dinuclear manganese complexes: Broken symmetry density functional theory investigation on the influence of bridging motifs on structure and magnetism

机译：双核锰配合物的理论磁化学：桥接对称性对结构和磁性影响的对称对称密度泛函理论研究

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摘要

A systematic study of the magnetic coupling in homovalent (III-III and IV-IV) and heterovalent (III-IV) manganese dimers as a function of the chemical identity and coordination mode of the bridging ligands is carried out with the aim of establishing a reference library of magnetostructural correlations. Emphasis is placed on rationalising the results through analysis of the superexchange pathways in terms of corresponding orbitals. Additionally, the influence of specific structural distortions on magnetic properties is explored. Consistent with chemical intuition and decades of experience, oxo bridges are shown to be efficient mediators of superexchange, primarily through π-type pathways, whereas the introduction of bridging carboxylates inhibits the magnetic coupling of the metal centres by introducing structural distortions in the core and by reducing the antiferromagnetic contribution to the exchange. Protonation of oxo bridges is shown to induce a predictably systematic reduction in the magnitude of antiferromagnetic coupling by switching off the dominant antiferromagnetic exchange pathways. In the case of weakly coupled dimers, this can even induce a reversal of the coupling from antiferromagnetic to ferromagnetic.
机译：进行系统研究，研究桥联配体的化学特性和配位模式对同价（III-III和IV-IV）和异价（III-IV）锰二聚体的磁耦合的影响。磁结构相关性参考库。重点放在通过对超级交换路径进行相应轨道分析来合理化结果。此外，探索了特定结构变形对磁性能的影响。根据化学直觉和数十年的经验，氧代桥主要通过π型途径被证明是超交换的有效介体，而桥接羧酸盐的引入则通过在芯中引入结构畸变并抑制金属中心的磁耦合。减少反铁磁对交换的贡献。氧代桥的质子化显示通过关闭主要的反铁磁交换路径，可诱导反铁磁耦合强度的可预测的系统降低。在弱耦合的二聚体的情况下，这甚至可能导致耦合从反铁磁转变为铁磁。

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