MOLECULAR MODELING STUDY OF URANYL-NITRATE EXTRACTION WITH MONOAMIDES- I - QUANTUM-CHEMISTRY APPROACH

This study reports the results of a molecular orbital approach aimed t o establish structure-activity relationships in a data base made of 22 monoamides used as uranium (VI) nitrate extractants. Semi-empirical c alculations of the monoamides were carried out using the AM1 self-cons istent field method. All the calculations were related to the individu al monoamide molecule considered in vacuum. Geometrical and electronic parameters were calculated for the 22 monoamides. A quantitative rela tionship was established between the uranium (VI) nitrate distribution ratio and a charge parameter of the monoamide extractant.