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Quantum Chemical Characterization of the Bonding of N-Heterocyclic Carbenes to Cp2MI Compounds [M = Ce(III), U(III)]

Recent Research from Professor Christopher Cramer and his research group, award (Award # (CHE-0610183)).

TThe identification of compounds capable of discriminating between lanthanide and actinide ions is a subject of considerable interest because of the potential utility of such ligands in the reprocessing of spent nuclear materials. Multiconfigurational quantum chemical characterization of U and Ce compounds coordinated with N-heterocyclic carbenes (NHCs) has proven useful in identifying those ligand characteristics that most effectively distinguish between the different f block elements (Gagliardi, L.; Cramer, C. J. Inorg. Chem. 2006, 45, 9442).

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