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

Metal complexes with a 3d6 electron count are emerging as an alternative to 4d6-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 3d5 species, whose photophysics is based on low-lying ligand-to-metal charge-transfer (LMCT) states. The geometry and electronic structure of 2LMCT states are unveiled in this work.