Knowledge-based design of selective binding agents is essential to optimize separations of lanthanides and actinides. There are various needs that benefit from predictive capabilities for separations of elements in the f-block, including the shortage of rare earth elements, nuclear fuel cycle, military applications, and neutron radiography, amongst others. Furthermore, radioactivity, short half-lives, and cost often present constraints in laboratory settings, which makes computational predictions indispensable to advance knowledge at the frontiers of the periodic table.<br/>An in-depth complexation study of lanthanides and actinides with carboxylic acids, beta diketones, nitrates, and cyclic imide dioximes will be presented, with focus on thermochemical, structural, and population analysis.<br/>

Experimental and theoretical analysis of selective binding of lanthanides and actinides

256th National Meeting (2018)

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