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. 2021 Sep 27;54(20):3760–3771. doi: 10.1021/acs.accounts.1c00485

Figure 6.

Figure 6

(a) Structure of VIII(Cl)3(ddpd) (ddpd = N,N′-dimethyl-N,N′-dipyridin-2-ylpyridine-2,6-diamine). (b) Scans comparing LVC (dashed lines) and CASSCF (solid lines) potentials (in eV, left axis) of important normal modes and the time evolution of its average (black curve) and standard deviation (orange areas) (in ps, right axis). (c) Excited-state mechanism obtained from the SH/LVC dynamics. Red arrows indicate the energetic shifts of the states resulting from an increase in the strength of the ligand field. Adapted from ref (2). CC BY 3.0.