DFT Prediction of Radiolytic Stability of Conformationally Flexible Ligands
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...
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-12-01
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| Series: | Energies |
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| Online Access: | https://www.mdpi.com/1996-1073/16/1/257 |
| _version_ | 1827760779502288896 |
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| author | Anastasiia Smirnova Maksim Yablonskiy Vladimir Petrov Artem Mitrofanov |
| author_facet | Anastasiia Smirnova Maksim Yablonskiy Vladimir Petrov Artem Mitrofanov |
| author_sort | Anastasiia Smirnova |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-03-11T10:03:18Z |
| format | Article |
| id | doaj.art-ce867f243e594031a6db9ea1a62649fa |
| institution | Directory Open Access Journal |
| issn | 1996-1073 |
| language | English |
| last_indexed | 2024-03-11T10:03:18Z |
| publishDate | 2022-12-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Energies |
| spelling | doaj.art-ce867f243e594031a6db9ea1a62649fa2023-11-16T15:16:43ZengMDPI AGEnergies1996-10732022-12-0116125710.3390/en16010257DFT Prediction of Radiolytic Stability of Conformationally Flexible LigandsAnastasiia Smirnova0Maksim Yablonskiy1Vladimir Petrov2Artem Mitrofanov3Department of Chemistry, Lomonosov Moscow State University, Leninskie Gory 1 Bld. 3, 119991 Moscow, RussiaDepartment of Chemistry, Lomonosov Moscow State University, Leninskie Gory 1 Bld. 3, 119991 Moscow, RussiaDepartment of Chemistry, Lomonosov Moscow State University, Leninskie Gory 1 Bld. 3, 119991 Moscow, RussiaDepartment of Chemistry, Lomonosov Moscow State University, Leninskie Gory 1 Bld. 3, 119991 Moscow, RussiaRadiolytic 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.https://www.mdpi.com/1996-1073/16/1/257spent nuclear fuelextractiondiglycolamidesDFTirradiationradiolytic stability |
| spellingShingle | Anastasiia Smirnova Maksim Yablonskiy Vladimir Petrov Artem Mitrofanov DFT Prediction of Radiolytic Stability of Conformationally Flexible Ligands Energies spent nuclear fuel extraction diglycolamides DFT irradiation radiolytic stability |
| title | DFT Prediction of Radiolytic Stability of Conformationally Flexible Ligands |
| title_full | DFT Prediction of Radiolytic Stability of Conformationally Flexible Ligands |
| title_fullStr | DFT Prediction of Radiolytic Stability of Conformationally Flexible Ligands |
| title_full_unstemmed | DFT Prediction of Radiolytic Stability of Conformationally Flexible Ligands |
| title_short | DFT Prediction of Radiolytic Stability of Conformationally Flexible Ligands |
| title_sort | dft prediction of radiolytic stability of conformationally flexible ligands |
| topic | spent nuclear fuel extraction diglycolamides DFT irradiation radiolytic stability |
| url | https://www.mdpi.com/1996-1073/16/1/257 |
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