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.

Determination of the electronic structure of a dinuclear dysprosium single molecule magnet without symmetry idealization / Perfetti M.; Gysler M.; Rechkemmer-Patalen Y.; Zhang P.; Tastan H.; Fischer F.; Netz J.; Frey W.; Zimmermann L.W.; Schleid T.; Hakl M.; Orlita M.; Ungur L.; Chibotaru L.; Brock-Nannestad T.; Piligkos S.; Van Slageren J.. - In: CHEMICAL SCIENCE. - ISSN 2041-6520. - ELETTRONICO. - 10:(2019), pp. 2101-2110. [10.1039/C8SC03170C]

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

Perfetti M.;
2019

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.
2019
10
2101
2110
Goal 9: Industry, Innovation, and Infrastructure
Perfetti M.; Gysler M.; Rechkemmer-Patalen Y.; Zhang P.; Tastan H.; Fischer F.; Netz J.; Frey W.; Zimmermann L.W.; Schleid T.; Hakl M.; Orlita M.; Ungur L.; Chibotaru L.; Brock-Nannestad T.; Piligkos S.; Van Slageren J.
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Utilizza questo identificatore per citare o creare un link a questa risorsa: https://hdl.handle.net/2158/1211184
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