Electronic Structure and Geometry of the Lowest 2 LMCT State of Fe(III) Potential Fluorescent Emitters†.

Metal complexes with a 3d 6 electron count are emerging as an alternative to 4d 6 -based photosensitizers, emitters, or photoredox catalysts. In recent years, several Fe(II) potential emitters have been proposed, based on strongly donating ligand sets. Those tend to facilitate oxidation to their 3d 5 species, whose photophysics is based on low-lying ligand-to-metal charge-transfer (LMCT) states. The geometry and electronic structure of 2 LMCT states are unveiled in this work.