Density functional study on Am(III)/Eu(III) selectivity using crown ether type ligands

Fukasawa, Yuto*; Kaneko, Masashi; Nakashima, Satoru*

Journal of Radioanalytical and Nuclear Chemistry, 329(1), p.77 - 84, 2021/07

https://doi.org/10.1007/s10967-021-07685-0

Density functional theory calculations were applied to understand the selectivity between Am and Eu ions with the crown ethers type ligands. 18C6 is predicted to form the most stable complex with Eu and show the higher stability for Am over Eu, being consistent with previously reported Am/Eu selectivity. We modeled N- and S-donor complexes by using framework of 18C6 complex and analyzed the complexation Gibbs energies, indicating that 18C6 with N-donor atoms is suitable for both complexation and higher Am stability over Eu due to the stronger covalent interaction.