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 <\/p>\n

Inorganic Chemistry<\/h4>\n

\"\"<\/p>\n

Electronic-Structure Informatics Guided Identification of Actinide\/Lanthanide Selectivity Factors<\/strong><\/p>\n

Tsuyoshi Sumiyoshi, Nahoko Kuroki, Hirotoshi Mori*
\nInorg. Chem.<\/em> 65<\/strong>, 14, 7676\u20137683 (2026.4.13).
\nDOI: 10.1021\/acs.inorgchem.5c05680<\/a><\/p>\n

We report an interpretable electronic-structure informatics strategy for identifying ligand features that govern actinide\/lanthanide (An\/Ln) selectivity at the metal\u2013ligand interaction level, a domain where limited experimental data and open-shell electronic complexity have hindered broad adoption of machine learning (ML) approaches. A systematically benchmarked DFT database of terpyridine-type ligands coordinated to Am3+<\/sup>, Cm3+<\/sup>, Eu3+<\/sup>, and Gd3+<\/sup> enabled the construction of compact electronic descriptors that predict complex-formation free energies and An\/Ln selectivity differences via Gaussian process regression. The resulting model achieves quantitative accuracy (mean absolute error; MAE = 17.5 kJ mol\u20131<\/sup> for \u0394Gbind<\/sub>; 2.6 kJ mol\u20131<\/sup> for \u0394\u0394GAn\u2013Ln<\/sub>) while preserving chemical interpretability. Shapley Additive exPlanations (SHAP) analysis reveals that metal ionization potentials and inner-site charge patterns cooperatively govern selectivity, consistent with established coordination principles and hard\u2013soft matching trends. These insights yield actionable design rules: electron-deficient central azines paired with moderately \u03c0-accepting terminal donors preferentially enhance An binding relative to Ln. By explicitly positioning the model as a controlled aqueous-phase thermodynamic screening layer, this work provides a reproducible and mechanistically grounded ML framework for predicting intrinsic An\/Ln selectivity factors. The resulting electronic design variables are consistent with reported experimental trends and provide a practical basis for future extraction-oriented ligand design.<\/p><\/blockquote>\n","protected":false},"excerpt":{"rendered":"

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