Skip to main content
. 2022 Jan 20;144(6):2520–2534. doi: 10.1021/jacs.1c09505

Figure 6.

Figure 6

Qualitative representation of the electronic structures of the complexes discussed in the present analysis. Dashed orange lines correspond to the IWAE of the quadrupole-only VtC spectrum and represent the approximate energetic center of the Cu 3d manifold. Solid pink lines represent the HOMO energy determined from the DFT-calculated Cu Kβ VtC spectra. Solid blue lines represent the LUMO energy as determined experimentally from the Cu K-edge XAS. The relative energies of the Cu 1s and HOMO for each complex are shown in black and were determined from DFT calculations (B3LYP/ZORA-def2-TZVP/ZORA), whereas the relative energy of the LUMO shown in green was determined from TDDFT calculations (B3LYP/ZORA-def2-TZVP/ZORA).