JRP 07-06
Partners
ContactChristophe Den AuwerCEA Marcoule, DEN/DRCP/SCPS/LCAM, 30207 Bagnols sur Cèze Cedex, France  
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Combining XAS at variable energy and theoretical calculations to investigate bonding in actinide moleculesStatus
GoalsThe project aims to combine XAS at various energies with both quantum chemistry and molecular dynamics in order to describe the actinide – ligand bond in three different chemical systems. These systems have been chosen because of their specific properties and atom involved in bonding: A series of uranium iodide pyridine compounds, Protactinium(V) in aqueous medium, tributylphosphate uranyl and plutonium(IV) complexes. Expected resultsExpected impact on applied issues in the field of nuclear fission energy Fundamental understanding of actinide-ligand interaction has direct impacts in terms of ion recognition and selective chelation. Two major fields of application are involved : selective extraction for fuel reprocessing and decorporation in geochemical and toxicologic processes. Expected impact on long term integration The problematic described here is an example of transferability as electronic properties are a major component of chemical reactivity. Knowledge in this field is essential to fundamental actinide chemistry. Reports |
