Ligands for selective metal ion extraction: A molecular modeling approach

We present a density functional theory (DFT) based study on interaction of alkali metal cations (Li + and Na +) with macrocyclic crown ethers of different ring sizes. The minimum energy structures, binding energies, and binding enthalpies of crown ether–cation complexes have been determined with a c...

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Veröffentlicht in:	Desalination 2008-11, Vol.232 (1), p.181-190
Hauptverfasser:	Ali, Sk. Musharaf, Maity, Dilip K., De, Sulagna, Shenoi, M.R.K.
Format:	Artikel
Sprache:	eng
Schlagworte:	Applied sciences Chemical engineering Density functional theory Exact sciences and technology Liquid-liquid extraction Macrocyclic crown ether Metal ion Molecular modeling Pollution Solvent extraction
Online-Zugang:	Volltext
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