Investigation of enhanced Am selectivity for Eu in solvent extraction using a BTPhen ligand substituted with halogen.

ABSTRACT: The effect of bromine (Br) on the separation of Am/Eu using BTPhen was investigated using DFT calculations. The simulated results agreed well with the reported experimental result of Br substitution. It is concluded that the contribution of the d orbital becomes less important by increasing the number of Br atoms, that is, the relative contribution of the f orbital becomes important. The Am f orbital contributed to both bonding and antibonding interactions with the ligand, whereas the Eu f orbital contributed to the antibonding interaction with the ligand. To study the halogen effect systematically, we introduced a series of new halogen atoms (chlorine, fluorine, iodine) into BTPhen. When the electronegativity of the halogen atom increases, the ΔG for complex formation shifts to the

SUBMITTER: Fukasawa Y 

PROVIDER: S-EPMC9841579 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature