Nature Chemistry paper by Alessandro Soncini
The paper reports the first direct observation of unpaired 4f electrons in synchrotron X-ray diffraction experiments, detected in two Dy(III) complexes.
The work is the result of a joint theoretical and experimental collaboration, with the theory work led by Alessandro Soncini, and the experimental work led by collaborators in Denmark (University of Aarhus) and China (Peking University and South China University of Technology).
The theoretical modelling of the X-ray diffraction data performed in Melbourne led to the direct observation of the detailed (aspherical) shape of the 4f-electron charge density. This related to the slow magnetic relaxation properties of the complex, but also provided unprecedented information about the complicated multiconfigurational character of the strongly correlated 4f-electron wavefunction. The results will be useful for both the design of more efficient single-molecule magnets and for the development of more accurate ab initio methodologies for strongly correlated electrons in lanthanide-based single-molecule magnets.
You can read 'Observation of the asphericity of 4f-electron density and its relation to the magnetic anisotropy in single-molecule magnets' on Nature Chemistry.