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Theoretical Investigation on the Interactions of Isoamethyrins and AnO 2 +/2+ (An=U, Pu)
Author(s) -
Wei Wei,
Li Kai,
Li LaiCai,
Zhai FuWan,
Pan Rui,
Tian AnMim
Publication year - 2017
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201701688
Subject(s) - uranyl , atomic orbital , atom (system on chip) , density functional theory , chemistry , crystallography , metal , binding energy , atomic physics , computational chemistry , physics , ion , quantum mechanics , organic chemistry , computer science , embedded system , electron
By using density functional theory, this article selected isoamethyrin and its derivatives as ligands to study interactions between ligands and uranyl, as well as plutonyl. The result shows that isoamethyrin has a strong affinity to uranyl than to plutonyl, which is derived from the bond formation between the f orbitals in two metal atoms and the ligands. Pu atom provides the less number of f orbitals but the more number of p orbitals than U atom, which leads to the weak interaction between Pu atom and the ligands. The calculation of TBE (Bonding Energy Total) shows that the isoamethyrin ligands have large deformation after coordination.