Improving the understanding of actinide chemistry with respect to different extracting agents can provide critical information for the design and optimization of separation processes. Selective separations of actinides are needed for extraction of uranium from seawater, as well as handling of radioactive waste from nuclear fuel cycles, and waste disposal. Where possible, it is particularly beneficial to combine experimental and computational investigations to elucidate differences in bonding, electronic structure, and thermodynamic properties, such as Gibbs energies of formation.We present a summary of recent efforts toward the design of new extracting agents. In particular, our studies involve in depth analysis of complexation of uranium, neptunium, plutonium, and americium with cyclic imide dioximes, and other related cyclic extracting agents. Particular emphasis is given to a possible conjugated system due to delocalization of electron density in the ligands' backbone that could play a critical role in future optimization and design of extracting agents.Harrison and Penchoff gratefully acknowledge the support of the National Science Foundation under grant OCI-0904972 �Computational chemistry and physics beyond the petascale.�

Study of extraction selectivity for separations of uranium, neptunium, plutonium, and americium

248th National Meeting (2014)

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