4.6 Article

Beyond the Classical Contributions to Exchange Coupling in Binuclear Transition Metal Complexes

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Interpretation of Exchange Interaction through Orbital Entanglement

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Summary: The analysis of entropy and mutual information may lead to incorrect interpretations of the J-coupling mechanism when investigating exchange interactions between open-shell metal ions. Instead, a new orbital-entanglement analysis based on two-electron density provides a coherent picture of exchange pathways that correlates well with experimental J values. This study highlights the importance of considering spin entanglement in understanding the complexity of wave functions and electron density, particularly in the context of exchange interactions in metal complexes.

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