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

AI Article Synopsis

  • Scientists are studying iron compounds with special molecules called N-heterocyclic carbenes because they have interesting properties that could be useful for solar energy and other technologies.
  • They are looking at how iron in different chemical states interacts with other parts of the compound using special X-ray techniques.
  • The study combines experiments and computer calculations to better understand how the iron and other molecules work together, helping to improve these compounds’ abilities.

Article Abstract

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.

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Source
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC11234367PMC
http://dx.doi.org/10.1021/acs.inorgchem.4c01026DOI Listing

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