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

Overview

Journal Chem Sci

Publisher Royal Society of Chemistry

Specialty Chemistry

Date 2019 Mar 8

PMID 30842867

Citations 6

Authors

Mauro Perfetti

Maren Gysler

Yvonne Rechkemmer-Patalen

Peng Zhang

Hatice Tastan

Florian Fischer

Julia Netz

Wolfgang Frey

Lucas W Zimmermann

Thomas Schleid

Michael Hakl

Milan Orlita

Liviu Ungur

Liviu Chibotaru

Theis Brock-Nannestad

Stergios Piligkos

Joris van Slageren

Affiliations

Soon will be listed here.

Abstract

We present the in-depth determination of the magnetic properties and electronic structure of the luminescent and volatile dysprosium-based single molecule magnet [Dy(bpm)(fod)] (Hfod = 6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-3,5-octanedione, bpm = 2,2'-bipyrimidine). 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.

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