DFT Prediction of Radiolytic Stability of Conformationally Flexible Ligands

Autor:	Anastasiia Smirnova, Maksim Yablonskiy, Vladimir Petrov, Artem Mitrofanov
Jazyk:	angličtina
Rok vydání:	2022
Předmět:	spent nuclear fuel extraction diglycolamides DFT irradiation radiolytic stability Technology
Zdroj:	Energies, Vol 16, Iss 1, p 257 (2022)
Druh dokumentu:	article
ISSN:	1996-1073
DOI:	10.3390/en16010257
Popis:	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.
Databáze:	Directory of Open Access Journals
Externí odkaz:	https://doaj.org/article/ce867f243e594031a6db9ea1a62649fa Zobrazit plný text záznamu View record in DOAJ Plný text ve formátu PDF Plný text ve formátu HTML
Nepřihlášeným uživatelům se plný text nezobrazuje	K zobrazení výsledku je třeba se přihlásit.