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Poster abstract A combined quantum chemistry and X-ray absorption spectroscopy study of actinides(IV) and uranyl complexes Dominique Guillaumont, Clara Fillaux, Christophe Den Auwer CEA Valrhô DRCP/SCPS/LCAM Bât. 166 BP 17171 30207 Bagnols sur Cèze, France. [email protected] In order to better understand the behaviour of actinides in solution and to control the affinity of specific ligands, it is essential to better understand the intramolecular interactions. X-ray absorption spectroscopy as well as quantum chemistry calculations are well known tools to elucidate the local electronic and structural environment of metal ions. In this poster, we present two examples where quantum chemistry calculations have been combined to XAS studies of actinides complexes. In a first example, the structures of actinides(IV) complexes with nitrilotriacetic acid in aqueous solution has been elucidated through EXAFS measurements and DFT calculations for Th4+, U4+, Np4+ and Pu4+. In a second example, the electronic structures of uranyl complexes have been investigated through XANES and DFT calculations.
