What question did this study set out to answer?

The aim is to clarify the metal-ligand covalency in actinides compared to group IV transition metals.

April 18, 2026Communications Chemistry0 citationsOpen Access

Elucidating metal (Zr, Hf, Th, U)-hydride covalency using 1H NMR chemical shifts and density functional calculations

MKM. Gayanethra Kaumini XYXiaojuan Yu SKSteven P. Kelley

Key Points

The aim is to clarify the metal-ligand covalency in actinides compared to group IV transition metals.
Synthesis and characterization of complexes involving Hf, Th, and U.
Comparison with previously reported Zr analog.
1H NMR chemical shifts and density functional calculations used to assess covalency.
1H NMR shifts of complexes showed reasonable agreement with computed values.
The study benchmarks the covalency of metal-hydride bonds in actinides.
Differences between transition metal and actinide bonding were highlighted.

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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