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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
Author(s) -
Hrobárik Peter,
Hrobáriková Veronika,
Greif Anja H.,
Kaupp Martin
Publication year - 2012
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201204634
Subject(s) - diamagnetism , hydride , uranium , actinide , chemistry , spin (aerodynamics) , range (aeronautics) , physics , theoretical physics , atomic physics , nuclear physics , inorganic chemistry , materials science , metal , organic chemistry , quantum mechanics , thermodynamics , magnetic field , composite material
Looking in the right (NMR) ballpark : The 13 C shifts of carbon atoms σ‐bonded to uranium(VI) centers, and in particular the 1 H shifts of U VI 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.