Figure 10.

Left: Orbital interactions between ${\mathrm{x}}^2-{\mathrm{y}}^2$ and the ligand/N1 atom of [ibaps]³⁻. The component of the redox-active $\mathrm{\pi }$ orbital at N1 is shown in blue. Right: corresponding spin densities from DFT showing spin populations in Cu ${\mathrm{x}}^2-{\mathrm{y}}^2$ and sp² and p_z orbitals of N1, the latter arising from the transfer of minority $\mathrm{\beta }$ spin density into the ${\mathrm{x}}^2-{\mathrm{y}}^2$ orbital. For clarity, only the Cu center, its coordinating atoms, and the C atoms of [ibaps]³⁻ are displayed.