DFT Prediction of Radiolytic Stability of Conformationally Flexible Ligands

Anastasiia Smirnova, Maksim Yablonskiy, Vladimir Petrov and Artem Mitrofanov ()
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Anastasiia Smirnova: Department of Chemistry, Lomonosov Moscow State University, Leninskie Gory 1 Bld. 3, 119991 Moscow, Russia
Maksim Yablonskiy: Department of Chemistry, Lomonosov Moscow State University, Leninskie Gory 1 Bld. 3, 119991 Moscow, Russia
Vladimir Petrov: Department of Chemistry, Lomonosov Moscow State University, Leninskie Gory 1 Bld. 3, 119991 Moscow, Russia
Artem Mitrofanov: Department of Chemistry, Lomonosov Moscow State University, Leninskie Gory 1 Bld. 3, 119991 Moscow, Russia

Energies, 2022, vol. 16, issue 1, 1-8

Abstract: Radiolytic stability is one of the main requirements of the ligands for the reprocessing of spent nuclear fuel. The prediction of radiation stability based only on the 2D molecular structural formula allows us to accelerate and simplify the development of new ligands. Here, we used quantum chemistry to investigate the radiolytic behavior of water-soluble diglycolamides as one of the most popular ligands for spent nuclear fuel reprocessing. The accurate accounting of conformational mobility in the descriptors based on the Frontier Orbital Fukui theory allowed us to obtain a good correlation between theoretical and experimental data.

Keywords: spent nuclear fuel; extraction; diglycolamides; DFT; irradiation; radiolytic stability (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2022
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