Molecular modeling study of uranyl nitrate extraction with monoamides I. quantum chemistry approach

C. Rabbe (1, 2) , C. Madic (1, 2) , A. Godard (3)

1 CEA-DES (ex-DEN) - CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire)
2 DMRC - Département de recherche sur les procédés pour la mine et le recyclage du combustible
3 INSA Rouen Normandie - Institut national des sciences appliquées Rouen Normandie

This study reports the results of a molecular orbital approach aimed to establish structure-activity relationships in a data base made of 22 monoamides used as uranium (VI) nitrate extractants. Semi-empirical calculations of the monoamides were carried out using the AMI self-consistent field method. All the calculations were related to the individual monoamide molecule considered in vacuum. Geometrical and electronic parameters were calculated for the 22 monoamides. A quantitative relationship was established between the uranium (VI) nitrate distribution ratio and a charge parameter of the monoamide extractant

Domains: Chemical Sciences; Chemical Sciences; Theoretical and/or physical chemistry; Chemical Sciences; Radiochemistry

C. Rabbe, C. Madic, A. Godard. Molecular modeling study of uranyl nitrate extraction with monoamides I. quantum chemistry approach. Solvent Extraction and Ion Exchange, 1998, 16 (4), pp.1091-1109. ⟨10.1080/07366299808934570⟩. ⟨cea-03239098⟩