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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Beyond the Classical Contributions to Exchange Coupling in Binuclear Transition Metal Complexes
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Beyond the Classical Contributions to Exchange Coupling in Binuclear Transition Metal Complexes

机译：除了在Binuclear过渡金属配合物中交换偶联的经典贡献

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摘要

Complexes with two or more magnetically coupled metal ions have attracted considerable attention as catalysts of many vital processes, single-molecule magnets, or spin-crossover compounds. Elucidation of their electronic structures is essential for understanding their catalytic and magnetic properties. Here, we provide an unprecedented insight into exchange-coupling mechanisms between the magnetic centers in six prototypical bis-mu-oxo bimetallic M2O2 complexes, including two biologically relevant models of non-heme iron enzymes. Employing multiconfigurational/multireference methods and related orbital entanglement analysis, we revealed the essential and counterintuitive role of predominantly unoccupied valence metal d orbitals in their strong antiferromagnetic coupling. We found that the participation of these orbitals is twofold. First, they enhance the superexchange between the singly occupied d orbitals. Second, they become substantially occupied and thus directly magnetically active, which we perceive as a new mechanism of the exchange interaction between the magnetic transition metal centers.
机译：具有两个或两个以上磁耦合金属离子的配合物作为许多重要过程、单分子磁体或自旋交叉化合物的催化剂引起了广泛关注。阐明它们的电子结构对于理解它们的催化和磁性至关重要。在这里，我们对六种典型的双mu-oxo双金属M2O2复合物中的磁性中心之间的交换耦合机制提供了前所未有的见解，包括两种非血红素铁酶的生物相关模型。利用多组态/多参考方法和相关的轨道纠缠分析，我们揭示了主要未被占据的价金属d轨道在其强反铁磁耦合中的本质和反直觉作用。我们发现这些轨道的参与是双重的。首先，它们增强了单占据d轨道之间的超交换。第二，它们被大量占据，因此直接具有磁性，我们认为这是磁性过渡金属中心之间交换相互作用的一种新机制。

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