A key element in designing new host architectures and predicting their efficiency at sequestering uranium from seawater is the ability to predict dissociation and stability constants with uranyl and competing metal ions. We use density functional theory combined with a continuum solvation models to compute ligand pKa’s and aqueous stability constants for 1:1 complexes with uranyl (log K1). Accurate prediction of the absolute pKa and log K1 values (root mean square deviation from experiment &lt; 0.5 log units for pKa and &lt; 1.0 log units for log K1) is achieved by employing linear least square fitting to the experimental data for negative oxygen donor ligands. The utility of correlations is demonstrated for amidoxime and imide dioxime ligands, providing a useful means of screening for new ligands with strong chelate capability to uranyl. The approach is utilized to predict the pKa and log K1 values for several novel oxime-based uranophiles.

Density functional theory methods to predict ligands pKa’s, and stability constants for uranyl complexes

249th National Meeting (2015)

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