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Keywords:

  • actinides;
  • chemical shifts;
  • hydride complexes;
  • relativistic effects;
  • uranium
Thumbnail image of graphical abstract

Looking in the right (NMR) ballpark: The 13C shifts of carbon atoms σ-bonded to uranium(VI) centers, and in particular the 1H shifts of UVI bound hydride ligands, are predicted to be at unprecedentedly high frequencies (see picture), as a result of unexpectedly large spin-orbit effects. Based on relativistic quantum-chemical calculations, the right spectral ranges are suggested, which may allow identification of such compounds.