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• W2014992313 abstract "We investigate how ligand substitution affects the intramolecular spin exchange interactions, studying a prototypical family of single-molecule magnets comprising dodecanuclear cluster molecules [Mn(III)(8)Mn(IV)(4)O(12)(COOR)(16)]. We identify a simple scheme based on accumulated Pauling electronegativity numbers (AEN) of the carboxylate ligand groups (R). The redistribution of the electron density, controlled by the AEN of a ligand, changes the degree of hybridization between 3d electrons of manganese and 2p electrons of oxygen atoms, thus changing the exchange interactions. This scheme, despite its conceptual simplicity, provides a strong correlation with the exchange energies associated with carboxylate bridges and is confirmed by the electronic structure calculations taking into account the Coulomb correlations in magnetic molecules." @default.
• W2014992313 created "2016-06-24" @default.
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• W2014992313 date "2010-11-02" @default.
• W2014992313 modified "2023-09-23" @default.
• W2014992313 title "Effect of Ligand Substitution on the Exchange Interactions in {Mn₁₂}-Type Single-Molecule Magnets" @default.
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• W2014992313 doi "https://doi.org/10.1021/ic101229p" @default.
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