Abstract
Extraction of uranium from nuclear wastes is of great significance, and nowadays has attracted much attention. In the present work, the thermodynamics, complex geometries and coordination mode of UO2(NO3)2 with N-methyl-N-decyl-octanamide and its amides in aqueous solutions were investigated detailedly with M06-2X method. This theoretical model reveals that: 1) In UO2(NO3)2, there is a strong ionic interaction between the two NO3− ligands; 2) For the complexes of UO2(NO3)2 with amides, the ligands coordinate to the vacancy of UO2(NO3)2 via the mono-dentate mode; 3) The hydrophobic interactions compete with the steric effect, and the most stable complexes bear hydrophobic interactions between the parallel long-chain alkyl groups; 4) Long substituent and strong hydrophobic interactions help extraction of uranium(VI) from aqueous nitric acid solutions.
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