Separations technologies for recycling spent nuclear fuel are a key component of the advanced fuel cycle with current approaches focused on liquid-liquid separation processes. There is a constant drive to seek new, more efficient, cost-effective ligands that are able to selectively bind one metal over others and support planned new fuel technologies. This requires subtle changes in the chemical properties of the ligands, which are intimately linked to their electronic structure. Computational methods can often be used to aid in the search for new ligand systems by screening candidate molecules and down-selecting to reduce the search space. In this work, we use quantum chemical methods to understand the electronic structure of f-element complexes with high-nitrogen containing ligands (5,5-bitetrazole (BT) and bis(5-tetrazoyl)-amine (BTA)) and investigate correlations with their efficacy for typical separation processes.

Computational studies of f-element complexes with high-nitrogen-containing ligands for separations processes

251st National Meeting (2016)

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