DFT Prediction of Radiolytic Stability of Conformationally Flexible Ligands
نویسندگان
چکیده
Radiolytic stability is one of the main requirements ligands for reprocessing spent nuclear fuel. The prediction radiation based only on 2D molecular structural formula allows us to accelerate and simplify development new ligands. Here, we used quantum chemistry investigate radiolytic behavior water-soluble diglycolamides as most popular fuel reprocessing. accurate accounting conformational mobility in descriptors Frontier Orbital Fukui theory allowed obtain a good correlation between theoretical experimental data.
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ژورنال
عنوان ژورنال: Energies
سال: 2022
ISSN: ['1996-1073']
DOI: https://doi.org/10.3390/en16010257