Actinide chemistry has long puzzled scientists due to the complicated role of 6d- and 5f- electronic configurations in actinide-ligand bonding, chemical reactivity, and both their spectral and magnetic properties. In recent years, the covalent interactions of heavy actinides with chelating ligands have been the subject of much debate, with the difficulty of conducting experiments in this part of the periodic table preventing exhaustive investigation. We have used density functional theory to investigate covalency in actinide-ligand bonds across the actinide series in two different model systems: the biological decorporation ligand 3,4,3-LI(1,2-HOPO) and dipicolinate. Changes in covalent interactions across the actinide series are investigated, offering new insights into the complexation of the late actinides and guiding principles for the design of new chelating ligands.

Theoretical exploration of covalency in heavy actinides

254th National Meeting (2017)

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