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Jens Uhlig. Portrait.

Jens Uhlig

Senior lecturer

Jens Uhlig. Portrait.

Highly-destabilized ligand field excited states of iron carbene complexes and their relation to charge transfer state lifetimes

Author

  • Reagan X. Hooper
  • Benjamin I. Poulter
  • Jesper Schwarz
  • Mariam Barakat
  • Kristjan Kunnus
  • Kacie J. Nelson
  • Aleksandra Ilic
  • Clara García-Mateos
  • Rajdip Chowdhury
  • Jens Uhlig
  • Kenneth Wärnmark
  • Elena Jakubikova
  • Amy A. Cordones
  • Kelly J. Gaffney
Show all

Summary, in English

Lifetimes of photoexcited charge transfer (CT) states in transition metal chromophores are influenced by low-lying ligand field (LF) excited states, especially for 3d metal complexes. To manipulate interactions between LF and CT states, it is important to be able to control LF excited state energies using tunable synthetic variables. In this report, we use Fe 2p3d L3-edge resonant inelastic X-ray scattering (RIXS) to measure LF excited state energies of three homoleptic iron chromophores coordinated by strong-field N-heterocyclic carbenes (NHCs). We investigate the effect of oxidation state and ligand scaffold on LF energies and covalency parameters. A cyclometalated bis(NHC) ligand affords both high LF excited state energies (and thus high 10 Dq) as well as high metal–ligand covalency compared to other iron complexes with very strong-field ligands. However, for the set of complexes investigated, we do not observe meaningful correlation between the LF excited state energies and the CT excited state lifetimes. These results illustrate that targeting long-lived CT excited states necessitates control of multiple molecular excited state properties, with destabilization of the LF excited state energies proving necessary, but insufficient, to control the CT excited state lifetime in Fe carbene complexes.

Department/s

  • Centre for Analysis and Synthesis
  • LU Profile Area: Light and Materials
  • NanoLund: Centre for Nanoscience
  • Chemical Physics
  • LTH Profile Area: Nanoscience and Semiconductor Technology
  • LTH Profile Area: Photon Science and Technology

Publishing year

2026

Language

English

Publication/Series

Chemical Science

Document type

Journal article

Publisher

Royal Society of Chemistry

Topic

  • Inorganic Chemistry
  • Theoretical Chemistry (including Computational Chemistry)
  • Materials Chemistry

Status

Epub

ISBN/ISSN/Other

  • ISSN: 2041-6520