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Jens Uhlig. Portrait.

Jens Uhlig

Senior lecturer

Jens Uhlig. Portrait.

Using Iron L-Edge and Nitrogen K-Edge X-ray Absorption Spectroscopy to Improve the Understanding of the Electronic Structure of Iron Carbene Complexes

Author

  • Meiyuan Guo
  • Robert Temperton
  • Giulio D’Acunto
  • Niclas Johansson
  • Rosemary Jones
  • Karsten Handrup
  • Sven Ringelband
  • Om Prakash
  • Hao Fan
  • Lisa H. M. de Groot
  • Valtýr Freyr Hlynsson
  • Simon Kaufhold
  • Olga Gordivska
  • Nicolás Velásquez González
  • Kenneth Wärnmark
  • Joachim Schnadt
  • Petter Persson
  • Jens Uhlig
Show all

Summary, in English

Iron-centered N-heterocyclic carbene compounds have attracted much attention in recent years due to their long-lived excited states with charge transfer (CT) character. Understanding the orbital interactions between the metal and ligand orbitals is of great importance for the rational tuning of the transition metal compound properties, e.g., for future photovoltaic and photocatalytic applications. Here, we investigate a series of iron-centered N-heterocyclic carbene complexes with +2, + 3, and +4 oxidation states of the central iron ion using iron L-edge and nitrogen K-edge X-ray absorption spectroscopy (XAS). The experimental Fe L-edge XAS data were simulated and interpreted through restricted-active space (RAS) and multiplet calculations. The experimental N K-edge XAS is simulated and compared with time-dependent density functional theory (TDDFT) calculations. Through the combination of the complementary Fe L-edge and N K-edge XAS, direct probing of the complex interplay of the metal and ligand character orbitals was possible. The σ-donating and π-accepting capabilities of different ligands are compared, evaluated, and discussed. The results show how X-ray spectroscopy, together with advanced modeling, can be a powerful tool for understanding the complex interplay of metal and ligand.

Department/s

  • LU Profile Area: Light and Materials
  • Chemical Physics
  • MAX IV Laboratory
  • LTH Profile Area: Photon Science and Technology
  • LTH Profile Area: Nanoscience and Semiconductor Technology
  • Synchrotron Radiation Research
  • NanoLund: Centre for Nanoscience
  • Centre for Analysis and Synthesis
  • eSSENCE: The e-Science Collaboration
  • Computational Chemistry
  • LINXS - Institute of advanced Neutron and X-ray Science

Publishing year

2024-07-08

Language

English

Pages

12457-12468

Publication/Series

Inorganic Chemistry

Volume

63

Issue

27

Document type

Journal article

Publisher

The American Chemical Society (ACS)

Topic

  • Physical Chemistry (including Surface- and Colloid Chemistry)
  • Theoretical Chemistry (including Computational Chemistry)
  • Inorganic Chemistry

Status

Published

ISBN/ISSN/Other

  • ISSN: 0020-1669