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- W2754247130 abstract "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." @default.
- W2754247130 created "2017-09-25" @default.
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- W2754247130 date "2017-09-11" @default.
- W2754247130 modified "2023-09-24" @default.
- W2754247130 title "Theoretical Investigation on the Interactions of Isoamethyrins and AnO2 +/2+ (An=U, Pu)" @default.
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- W2754247130 doi "https://doi.org/10.1002/slct.201701688" @default.
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