The hydration shells of an ion can be probed by various theoretical and experimental techniques, which are complementary in their ability to accurately predict structural details, including coordination numbers and metal-solvent hydration shells. Accurate molecular-dynamics simulations reveal that very subtle changes in the metal-solvent and solvent-solvent interactions have a direct impact on the coordination shell, by displacing the equilibrium between competing isomers. Synchrotron experiments including high-energy x-ray scattering (HEXS) and x-ray absorption fine structure (XAFS) provide metrical information to compare with theory. Combining both new experimental and theoretical information, we will focus on a detailed analysis of Th(IV) hydration from small gas-phase droplets to the bulk, probing as well the influence of bromide counter-ions. [1] R. E. Wilson, S. Skanthakumar, P. C. Burns and L. Soderholm, Angew. Chem. Int. Ed., 46 (2007) 8043–8045. [2] F. Réal, M. Trumm, B. Schimmelpfennig, M. Masella, V. Vallet, J. Comput. Chem. 34 (2013) 707.

Revealing the hydration of thorium(IV) with combined techniques involving EXAFS, HEXS and molecular dynamics simulations

249th National Meeting (2015)

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