Molecular modeling study of uranyl nitrate extraction with monoamides. 1: Quantum chemistry approach

Journal Article · Wed Jul 01 04:00:00 EDT 1998 · Solvent Extraction and Ion Exchange

DOI:https://doi.org/10.1080/07366299808934570· OSTI ID:346973

Rabbe, C; Madic, C ^[1]; Godard, A ^[2]

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1. CEA-DCC-DRRV, Bagnols-sur-Ceze (France)
2. INSA, Mont-Saint-Aignan (France)

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 AM1 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.

• Sponsoring Organization: USDOE
• OSTI ID: 346973
• Journal Information: Solvent Extraction and Ion Exchange, Journal Name: Solvent Extraction and Ion Exchange Journal Issue: 4 Vol. 16; ISSN 0736-6299; ISSN SEIEDB
• Country of Publication: United States
• Language: English

Related Subjects

05 NUCLEAR FUELS
32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATION
AMIDES
EXTRACTION
MOLECULAR MODELS
MOLECULAR ORBITAL METHOD
REPROCESSING
SORPTIVE PROPERTIES
URANYL NITRATES