Uranium chemistry has undergone a renaissance due to both its utility in the nuclear power industry as well as for potential catalysis.  In both cases, new ligands must be developed for binding of uranium in multiple oxidation states and coordination geometries.  These binding motifs as well as the binding strength of the ligands can be understood through both experimental (spectroscopic and X-ray diffraction) as well as theoretical calculations.  In this presentation, two case studies will be examined.  First, the binding of uranyl with amidoxime type ligands for extraction of uranium from water or detection will be discussed.  Second, organometallic uranium chemistry in lower oxidation states with <i>N</i>-heterocyclic carbenes will be presented.  In both cases, small variations in ligand sterics and electronics allow for distinct geometries about the uranium center which is observed in both the experimental data and calculations.

How calculations unite with synthesis to tackle novel actinide chemistry

2019 Fall National Meeting

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