MOLECULAR MODELING STUDY OF URANYL NITRATE EXTRACTION WITH MONOAMIDES I. QUANTUM CHEMISTRY APPROACH
- 1 July 1998
- journal article
- research article
- Published by Taylor & Francis in Solvent Extraction and Ion Exchange
- Vol. 16 (4) , 1091-1109
- https://doi.org/10.1080/07366299808934570
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.Keywords
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