There is significant interest in compounds with actinide metals in formal high oxidation states. The actinides are of interest because their chemistry involves the 5f electrons. The properties of actinide containing compounds are important as they provide information about nuclear reactor fuels and the environmental impact of waste from the nuclear weapons program. Electronic structure calculations at the density functional theory level are being used to predict the structures, vibrational frequencies, and energetics of neutral and ionic actinide hydroxides An(OH)x for An = Th - Am to predict the maximum formal oxidation state of the actinide, bond dissociation energies, electron affinities, ionization potentials, and fluoride affinities. The resutls provide further insights into periodic trends and are needed for the design of new separation systems for next generation nuclear fuels.

Predicting the properties of high oxidation state of some An(OH)x complexes

255th National Meeting (2018)

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