Quantification of the Magnetic Anisotropy of a Single-Molecule Magnet from the Experimental Electron Density

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Reported here is an entirely new application of experimental electron density (EED) in the study of magnetic anisotropy of single-molecule magnets (SMMs). Among those SMMs based on one single transition metal, tetrahedral Co II-complexes are prominent, and their large zero-field splitting arises exclusively from coupling between the d (Formula presented.) and d xy orbitals. Using very low temperature single-crystal synchrotron X-ray diffraction data, an accurate electron density (ED) was obtained for a prototypical SMM, and the experimental d-orbital populations were used to quantify the d xy-d (Formula presented.) coupling, which simultaneously provides the composition of the ground-state Kramers doublet wave function. Based on this experimentally determined wave function, an energy barrier for magnetic relaxation in the range 193–268 cm −1 was calculated, and is in full accordance with the previously published value of 230 cm −1 obtained from near-infrared spectroscopy. These results provide the first clear and direct link between ED and molecular magnetic properties.

Original languageEnglish
JournalAngewandte Chemie International Edition
Number of pages7
Publication statusAccepted/In press - 2020

    Research areas

  • X-ray diffraction, cobalt, electron density, magnetic properties, single-molecule studies

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