Determination of the electronic structure of a dinuclear dysprosium single molecule magnet without symmetry idealization
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Determination of the electronic structure of a dinuclear dysprosium single molecule magnet without symmetry idealization. / Perfetti, Mauro; Gysler, Maren; Rechkemmer-Patalen, Yvonne; Zhang, Peng; Taştan, 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.
I: Chemical Science, Bind 10, Nr. 7, 2019, s. 2101-2110.Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
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TY - JOUR
T1 - Determination of the electronic structure of a dinuclear dysprosium single molecule magnet without symmetry idealization
AU - Perfetti, Mauro
AU - Gysler, Maren
AU - Rechkemmer-Patalen, Yvonne
AU - Zhang, Peng
AU - Taştan, Hatice
AU - Fischer, Florian
AU - Netz, Julia
AU - Frey, Wolfgang
AU - Zimmermann, Lucas W.
AU - Schleid, Thomas
AU - Hakl, Michael
AU - Orlita, Milan
AU - Ungur, Liviu
AU - Chibotaru, Liviu
AU - Brock-Nannestad, Theis
AU - Piligkos, Stergios
AU - Van Slageren, Joris
N1 - Correction: https://doi.org/10.1039/C9SC90051A
PY - 2019
Y1 - 2019
N2 - 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.
AB - 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.
U2 - 10.1039/C8SC03170C
DO - 10.1039/C8SC03170C
M3 - Journal article
AN - SCOPUS:85061600351
VL - 10
SP - 2101
EP - 2110
JO - Chemical Science
JF - Chemical Science
SN - 2041-6520
IS - 7
ER -
ID: 229106678