The clusters are assembled through steric and electrostatic forces, with the chloride anions (green spheres) residing in equidistant 鈥榗lefts鈥� between coordinating diglycolamide ligands in positions that satisfy both repulsive and attractive ion-ion interactions.
Scientific Achievement
Computational modeling in combination with X-ray adsorption spectroscopy showed how sterically-directed electrostatic interactions may assemble stable outer-sphere ion clusters in organic solutions, elucidating new strategies for separations
Significance and Impact
This study provided new insights into controlling the weak forces involved in outer-sphere ion clustering in liquid-liquid extraction systems, which underpins important technological processes that rely on ion separation.
Research Details
A remarkably symmetric complex of lanthanides with three oxygen donor atoms of three extractant known as TODGA, N,N,N,N-tetra(n-octyl)diglycolamide, was characterized using a complimentary combination of density functional theory, molecular dynamics simulations, and X-ray adsorption spectroscopy. Complementary clefts between the coordinating ligands provide a habitat for anions, which facilitates the transport of lanthanides into the organic phase and elucidates new strategies for controlling self-assembly and extraction.
