Fig. 7. (a) Experimental N K-edge XAS of PNPH, (PNP)NiCl, and [(PNP)NiCl](OTf). Overlay of experimental (b) (PNP)NiCl (blue) and (c) [(PNP)NiCl](OTf) (red) with TDDFT calculated (grey) N K-edge XAS spectra with energies shifted according to individualized correlation plots seen in Fig. S26† with underlying orbital transitions plotted as sticks in grey.
