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

C. Rabbe 1, 2, * C. Madic 1, 2 A. Godard 3 
* Corresponding author
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
Abstract : 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
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https://hal-cea.archives-ouvertes.fr/cea-03239098
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Submitted on : Thursday, May 27, 2021 - 1:41:31 PM
Last modification on : Tuesday, October 19, 2021 - 12:13:25 PM

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CEA | INSA-ROUEN | COMUE-NORMANDIE | DEN | INSA-GROUPE | DEN-MARCO

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

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