Fig. 3. Electron difference density maps (eddms) as obtained from SS-TDDFT calculations at their respective optimized T1 excited state geometries for the four complexes in Chart 1 (isovalue = 0.001 a.u.). The upper row depicts the 3IL excited states while the bottom row presents the 3LLCT excited states. The 3IL excited state is set as the reference point, i.e., ΔE (in eV) is the energy of the 3LLCT excited state relative to that of the 3IL excited state of a complex obtained from UDFT calculations. Colour scheme: moss green represents increased electron density; magenta represents decreased electron density.
