Extended Data Fig. 5: Computational models and actual structure of Cm-2.
From: Compression of curium pyrrolidine-dithiocarbamate enhances covalency
Geometry of Cm-2 units (nine-coordinated Cm by three mellitate ligands and four water ligands) at 0 GPa (left, wire frame) and 7 GPa (right, wire frame) superimposed with model geometry Cm-2′ (‘balls & sticks’). The model geometries retain the original Cm coordination while substituting the mellitate C6(CO2)4 terminals by CF3. The model geometries were used for MC-pDFT+SO calculations and DFT ground-state bonding analyses.
