Theoretical Investigation on the Interactions of Isoamethyrins and AnO2+/2+ (An=U, Pu)

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.