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Issue 7, 2019
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Determination of the electronic structure of a dinuclear dysprosium single molecule magnet without symmetry idealization

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Abstract

We present the in-depth determination of the magnetic properties and electronic structure of the luminescent and volatile dysprosium-based single molecule magnet [Dy2(bpm)(fod)6] (Hfod = 6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-3,5-octanedione, bpm = 2,2′-bipyrimidine). Ab initio calculations were used to obtain a global picture of the electronic structure and to predict possible single molecule magnet behaviour, confirmed by experiments. The orientation of the susceptibility tensor was determined by means of cantilever torque magnetometry. An experimental determination of the electronic structure of the lanthanide ion was obtained combining Luminescence, Far Infrared and Magnetic Circular Dichroism spectroscopies. Fitting these energies to the full single ion plus crystal field Hamiltonian allowed determination of the eigenstates and crystal field parameters of a lanthanide complex without symmetry idealization. We then discuss the impact of a stepwise symmetry idealization on the modelling of the experimental data. This result is particularly important in view of the misleading outcomes that are often obtained when the symmetry of lanthanide complexes is idealized.

Graphical abstract: Determination of the electronic structure of a dinuclear dysprosium single molecule magnet without symmetry idealization

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Submitted
17 Jul 2018
Accepted
12 Dec 2018
First published
12 Dec 2018

This article is Open Access
All publication charges for this article have been paid for by the Royal Society of Chemistry

Chem. Sci., 2019,10, 2101-2110
Article type
Edge Article

Determination of the electronic structure of a dinuclear dysprosium single molecule magnet without symmetry idealization

M. Perfetti, M. Gysler, Y. Rechkemmer-Patalen, P. Zhang, H. Taştan, F. Fischer, J. Netz, W. Frey, L. W. Zimmermann, T. Schleid, M. Hakl, M. Orlita, L. Ungur, L. Chibotaru, T. Brock-Nannestad, S. Piligkos and J. van Slageren, Chem. Sci., 2019, 10, 2101
DOI: 10.1039/C8SC03170C

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    [Original citation] - Published by The Royal Society of Chemistry.

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