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

We present the in-depth determination of the magnetic properties and electronic structure of the luminescent and volatile dysprosium-based single molecule magnet [Dy 2 (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...

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Bibliographic Details
Published in:Chemical science (Cambridge) Vol. 1; no. 7; p. 211
Main Authors: Perfetti, Mauro, Gysler, Maren, Rechkemmer-Patalen, Yvonne, Zhang, Peng, Ta tan, Hatice, Fischer, Florian, Netz, Julia, Frey, Wolfgang, Zimmermann, Lucas W, Schleid, Thomas, Hakl, Michael, Orlita, Milan, Ungur, Liviu, Chibotaru, Liviu, Brock-Nannestad, Theis, Piligkos, Stergios, van Slageren, Joris
Format: Journal Article
Language:English
Published: England Royal Society of Chemistry 21.02.2019
The Royal Society of Chemistry
Subjects:
Chemical Sciences
Chemical synthesis
Chemistry
Composition
Crystallography
Crystals
Dichroism
Dysprosium
Eigenvectors
Electronic structure
Far infrared radiation
Magnetic measurement
Magnetic permeability
Magnetic properties
Molecular structure
Quantum theory
Symmetry
Tensors
ISSN:2041-6520, 2041-6539
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Summary:We present the in-depth determination of the magnetic properties and electronic structure of the luminescent and volatile dysprosium-based single molecule magnet [Dy 2 (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. We present the in-depth determination of the magnetic properties and electronic structure of the luminescent and volatile dysprosium-based single molecule magnet [Dy 2 (bpm)(fod) 6 ] (Hfod = 6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-3,5-octanedione, bpm = 2,2-bipyrimidine).
Bibliography:For ESI and crystallographic data in CIF or other electronic format see DOI
1829110
Ab initio
composition and g-tensors. Magnetic, spectroscopic and thermodynamic characterization. Crystal field splitting and composition. CCDC
Electronic supplementary information (ESI) available: Synthesis and characterization, shape calculations.
10.1039/c8sc03170c
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SourceType-Scholarly Journals-1
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PMCID: PMC6375364
These authors contributed equally.
Current address: Department of Chemistry, University of Copenhagen, Universitetsparken 5, 2100, Denmark.
ISSN:2041-6520
2041-6539
DOI:10.1039/c8sc03170c