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Determination of the Electronic Structure of a Dinuclear Dysprosium Single Molecule Magnet Without Symmetry Idealization

Determination of the Electronic Structure of a Dinuclear Dysprosium Single Molecule Magnet Without Symmetry Idealization

Mauro Perfetti, Maren Gysler, Yvonne Rechkemmer-Patalen, Peng Zhang, Hatice Taştan, Florian Fischer, Julia Netz, Wolfgang Frey, Lucas W Zimmermann, Thomas Schleid, Michael Hakl, Milan Orlita, Liviu Ungur, etc.

Chem Sci. 2018 Dec 12;10(7):2101-2110.

PMID: 30842867

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.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP17587223	6,6,7,7,8,8,8-Heptafluoro-2,2-dimethyl-3,5-octanedione		17587-22-3	Price

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