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<p>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 [(C<sub>5</sub>Me<sub>5</sub>)<sub>2</sub>(2,6-<sup>i</sup>Pr<sub>2</sub>C<sub>6</sub>H<sub>3</sub>O)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 <sup>1</sup>H 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.</p><p></p>

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

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年4月15日

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  • M. Gayanethra Kaumini,
  • Xiaojuan Yu,
  • Steven P. Kelley,
  • Jochen Autschbach,
  • Justin R. Walensky

摘要

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.