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(a) Structure of [FeII(tpy)(pyz-NHC)]2+ (tpy = 2,2′:6′,2″-terpyridine; pyz-NHC = 1,1′-bis(2,6-diisopropylphenyl)pyrazinyldiimidazolium-2,2′-diylidene). (b) Experimental absorption spectrum and calculated absorption spectra from LC-BLYP and LVC(N,M) models (N = number of electronic states, M = number of normal modes). (c) Triplet density of states. (d) Time evolution of triplet-state populations. Adapted from ref (41). Copyright 2020 American Chemical Society.
