Figure 4: Spin densities calculated through DF for 1 and 2.
From: Pressure induced enhancement of the magnetic ordering temperature in rhenium(IV) monomers
View of the calculated spin density for the S=3/2 ground spin configuration of the [ReCl4(MeCN)2] (a) and the [ReBr4(bipyrimidine)] (b) complexes in 1 and 2, respectively. The isodensity surface corresponds to a cutoff value of 0.003 e bohr−3. Blue and magenta isosurfaces correspond to positive and negative regions of spin density, respectively. Spin densities are largely centred on the metal ion, but with strong delocalization to the chloride and bromide ions. Non-negligible spin polarization (magenta) is observed on the nitrogen atoms of the N-donor ligands.
