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Giant Spin-Orbit Effects on NMR Shifts in Diamagnetic Actinide Complexes: Guiding the Search of Uranium(VI) Hydride Complexes in the Correct Spectral Range

Authors

  • Dr. Peter Hrobárik,

    Corresponding author
    1. Technische Universität Berlin, Institut für Chemie, Theoretische Chemie, Sekr. C7, Strasse des 17. Juni 135, 10623 Berlin (Germany)
    2. Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dúbravská cesta 9, SK-84536 Bratislava (Slovakia)
    • Technische Universität Berlin, Institut für Chemie, Theoretische Chemie, Sekr. C7, Strasse des 17. Juni 135, 10623 Berlin (Germany)
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  • Veronika Hrobáriková,

    1. Technische Universität Berlin, Institut für Chemie, Theoretische Chemie, Sekr. C7, Strasse des 17. Juni 135, 10623 Berlin (Germany)
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  • Anja H. Greif,

    1. Technische Universität Berlin, Institut für Chemie, Theoretische Chemie, Sekr. C7, Strasse des 17. Juni 135, 10623 Berlin (Germany)
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  • Prof. Dr. Martin Kaupp

    Corresponding author
    1. Technische Universität Berlin, Institut für Chemie, Theoretische Chemie, Sekr. C7, Strasse des 17. Juni 135, 10623 Berlin (Germany)
    • Technische Universität Berlin, Institut für Chemie, Theoretische Chemie, Sekr. C7, Strasse des 17. Juni 135, 10623 Berlin (Germany)
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  • This work has been supported by the Berlin DFG cluster of excellence on “Unifying Concepts in Catalysis” (UniCat) and Slovak grant agency APVV (0483-10). P.H. gratefully acknowledges the Alexander von Humboldt Foundation for a research fellowship. Katarína Starinská is thanked for help in the preparation of the Inside Cover picture.

Abstract

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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.

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