Enhanced free energy of extraction of Eu3+ and Am3+ ions towards diglycolamide appended calix[4]arene: insights from DFT-D3 and COSMO-RS solvation models.Density functional theory in conjunction with COSMO and COSMO-RS solvation models employing dispersion correction (DFT-D3) has been applied to gain an insight into the complexation of Eu3+/Am3+ with diglycolamide (DGA) and calix[4]arene appended diglycolamide (CAL4DGA) in ionic liquids by studying structures, energetics, thermodynamics and population analysis.  Furthermore, both the COSMO and COSMO-RS models predict very close values of ΔΔΔG (= ΔΔGCAL4DGA - ΔΔGnDGA), indicating that both solvation models could be applied for evaluating the metal ion selectivity. 
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