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Updated: Apr 17, 2026

Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex
Published on: July 27, 2022
Elucidating metal (Zr, Hf, Th, U)-hydride covalency using 1H NMR chemical shifts and density functional calculations
M Gayanethra Kaumini1, Xiaojuan Yu2, Steven P Kelley1
1Department of Chemistry, University of Missouri, Columbia, MO, USA.
Abstract:
Metal-ligand covalency is not fully understood for the actinides and studies comparing group IV transition metals with isostructural Th and U complexes are limited. Herein, we report the synthesis and characterization of [(C5Me5)2(2,6-iPr2C6H3O)M(H)], M = Hf, Th, and U, which can be compared to the previously reported Zr analog, to explore the differences between transition metal and actinide bonding situations. The 1H NMR chemical shifts of each complex, including the paramagnetic U(IV) compound, showed reasonable agreement with the computed shifts and benchmark the covalency of the metal-hydride bonds.
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