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

Huss, Tabea; Dixon, Isabelle M.

doi:10.1021/acs.inorgchem.2c04407

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

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Huss, Tabea
Theory, Fritz Haber Institute, Max Planck Society;

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Citation

Huss, T., & Dixon, I. M. (2023). Electronic Structure and Geometry of the Lowest ²LMCT State of Fe(III) Potential Fluorescent Emitters. Inorganic Chemistry, 62(10), 4284-4290. doi:10.1021/acs.inorgchem.2c04407.

Cite as: https://hdl.handle.net/21.11116/0000-000C-F7F7-7

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.