Density functional theoretical investigation of remarkably high selectivity of the Cs+ ion over the Na+ ion toward macrocyclic hybrid calix-bis-crown ether.
作者： Anil Boda , Musharaf A. Sheikh
DOI: 10.1021/JP303817S
关键词:
摘要: Density functional theoretical analysis was performed to explore the enhanced selectivity of Cs+ ion over Na+ with hybrid calix[4]-bis-crown macrocyclic ligand compared 18-crown-6 ether. The calculated data for Cs+/Na+ using free energy extraction employing thermodynamical cycle found be in excellent agreement reported solvent results. present study further establishes that a specific metal between two competitive ligands is primarily due complexation ions and independent aqueous effect but strongly depends on dielectricity organic solvents presence coanion.
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