There is substantial interest in understanding the properties and reactivity of actinide containing molecules, for example their reactions in aqueous solution. The acidities of Th, Pa, U, Np, and Pu for the +III and +IV oxidation states have been calculated with multiple solvation shells with different numbers of water molecules in the first solvation shell. The tetravalent actinides also exhibit extensive hydrolysis and condensation behavior due to their high charge density and acidity and polynuclear species are known to play a significant role in their overall chemistry. Electronic structure calculations of thorium oxide clusters with carboxylate, sulfate and selenate ligands provide new insights into their stability, reactivity, and role as nucleation site precursors. The structures and vibrational frequencies of neutral and anionic actinide fluorides AnF<sub>x</sub> where An = Th, Pa, U, Np, Pu, Am, Cm, Bk, and Cf were calculated to determine the maximum formal oxidation state of the actinide. Energetic properties including electron affinities, ionization energies, fluoride affinities, and bond dissociation energies are calculated to provide further insights into periodic trends.

Energetic properties of actinide molecular clusters

253rd National Meeting (2017)

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