Refining Anomalous Dispersion Parameters to reflect actual “oxidation states” in gold(I) compounds
The determination of the actual charge distribution around atoms remains a central challenge in modern quantum crystallography.
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Electron Density Studies on Cobalt Single-Molecule Magnets
In 2021 Stalke et al. analysed several tetrahedral distorted Co2+ complexes and predicted that a bite angle between 76-78° maximises the magnetic anisotropy, as it minimises the energy gap between the dxy and dx2-y2 orbital. The closer the orbitals are in energy, the larger is the magnetic anisotropy
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