WSU Chemistry Collaboration Advances Understanding of Uranium (III) Bonding and Electronic Structure

WSU’s Department of Chemistry is pleased to highlight a recent publication showcasing collaborative research at the forefront of actinide chemistry.

Synthesis of Cp* Terphenylamido U(III) Iodide Complexes with a Substitutable Iodide Position to Generate Terminal U(III)–(κ3-BH4) Complexes

This study represents a successful collaboration between Prof. Ivan Popov’s and Prof. James Boncella’s research groups. In this work, graduate student Iaroslav Gureev conducted an in‑depth computational investigation of a newly synthesized series of U(III) iodide and borohydride Cp* terphenylamido complexes, originally prepared in the Boncella laboratory by graduate student Vincent Groner.

The publication provides a detailed look into uranium–ligand electronic structure using a combination of molecular orbital theory and Adaptive Natural Density Partitioning (AdNDP)—two powerful theoretical approaches that offer insight into complex f‑element bonding environments.

The study examines several key aspects of U(III) coordination chemistry, including:

• U–ligand bonding interactions, with a focus on U–(η⁶‑arene) π‑bonding and δ‑back‑bonding contributions
• Covalency in 3c–2e H-bridging U–H–B bonds within borohydride-containing species
• Steric influences of Me‑, Et‑, and iPr‑substituted terphenyl ligands, and how this ligand variation shapes the steric protection of the uranium center

Collectively, this work not only deepens our understanding of electronic structure in U(III) systems but also provides valuable design principles for developing new ligands and enhancing stability in future actinide complexes. The Department congratulates Iaroslav and Vincent, together with both collaborating groups, on this significant contribution to organometallic and computational chemistry.