Analysis of the electrostatics in Dy^III single-molecule magnets: the case study of Dy(Murex)₃

Abstract

A Dy(III)-based single-molecule magnet is reported. Ab initio calculations highlight that molecular symmetry plays a predominant role over site symmetry in determining the shape and orientation of Dy(III) magnetic anisotropy. Moreover the dipolar component of the electrostatic potential created by the surrounding ligands is shown to be the driving force of its magnetic behaviour.

Optimization of Magnetic Relaxation and Isotopic Enrichment in Dimeric DyIII Single‐Molecule Magnets

“…The substitution of the ancillary ligand does not have any significant influence on the orientation of the easy magnetic axes (Figure ); despite the different symmetry of the coordination environment, the easy magnetic axes are oriented almost strictly perpendicular to the Dy–Dy direction (calculated angles are 88.46° and 89.96° for Dy and DyPyNO , respectively). This agrees with the results of studies of similar compounds where easy magnetic‐axis orientation is not guided by coordination polyhedron symmetry but rather by global electrostatic considerations in the molecule , , , …”

Strong direct exchange coupling and single-molecule magnetism in indigo-bridged lanthanide dimers

“…Our observations further illustrate the use of organic dyes as ligands in SMMs: previous studies have shown that such systems, e.g. murexide-ligated SMMs, 16 provide a route into correlation of ground state magnetic properties with excited state photophysics, and this aspect will form part of our on-going work.…”

Slow Relaxation of Magnetization in an Isostructural Series of Zinc–Lanthanide Complexes: An Integrated EPR and AC Susceptibility Study

“…The reverse will be true for a prolate electron‐density shape. More recently, the University of Rennes′ group demonstrated that atomic dipole moments (and not atomic charges) can, in some cases, be the driving force for the observed magnetic behavior …”