Designing of ligands for solvent extraction of Cs+ using molecular modeling approach

Abstract A molecular modelling (MM) approach has been adopted for designing new ligands for the extraction of Cs+. The structures of the metal ion-ligand complexes were initially optimized using FORCITE molecular mechanics module of Materials Studio 3.2. The ab initio DMol3 DFT calculations were further conducted on the MM optimized structures. The selectivity of designed ligands for Cs+ was ascertained by interaction, strain and hydration energies.