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

Tabea Huss; Isabelle M Dixon

doi:10.1021/acs.inorgchem.2c04407

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

Inorg Chem. 2023 Mar 13;62(10):4284-4290. doi: 10.1021/acs.inorgchem.2c04407. Epub 2023 Feb 28.

Authors

Tabea Huss¹, Isabelle M Dixon¹

Affiliation

¹ Laboratoire de Chimie et Physique Quantiques, Universite de Toulouse, CNRS, Universite Toulouse III - Paul Sabatier, F-31062 Toulouse, France.

PMID: 36852931
DOI: 10.1021/acs.inorgchem.2c04407

Abstract

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.