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Journal Articles Solvent Extraction and Ion Exchange Year : 1998

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

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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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cea-03239098 , version 1 (27-05-2021)

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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, 1998, 16 (4), pp.1091-1109. ⟨10.1080/07366299808934570⟩. ⟨cea-03239098⟩
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