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Diglycolamides (DGA) play a crucial role in the advanced spent nuclear fuel reprocessing. This work extends the portfolio of theoretically calculated properties of such organic extractants related to the radiolytic… Click to show full abstract
Diglycolamides (DGA) play a crucial role in the advanced spent nuclear fuel reprocessing. This work extends the portfolio of theoretically calculated properties of such organic extractants related to the radiolytic stability in the partitioning processes. The radiolytic stability of selected DGA ligands (TMDGA, TEDGA, Me-TEDGA, and Me2-TEDGA) was studied by the theoretical simulation methods based on quantum mechanics. As the most suitable indicator, the calculated Fukui functions were in good correlation with the trend of increased stability with increasing molecular weight. The Fukui charges also brought the explanation why TMDGA most likely does not degrade in the ether group, unlike the other ligands.
Journal Title: Journal of Radioanalytical and Nuclear Chemistry
Year Published: 2018
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