Abstract
ABSTRACT The partition coefficients of large number of organic solute including macrocyclic crown ethers in different water-ionic liquid (IL) bi-phasic systems based on Hartree-Fock (HF) and density functional theory (DFT) are presented here. The structure of imidazolium cation based ILs were optimized at HF-6-311G (d,p) level of theory and then surface charge density were calculated at BP-TZVP level of theory using novel conductor like screening model for real solvents (COSMORS) approach. The calculated value of density is decreased with increasing alkyl chain length for all the ILs considered here. The calculated values of partition coefficient for various organic solutes obtained from the first principle based COSMO-RS theory are reasonably in good agreement with the available experimental results. The predicted values of partition coefficient will help in the screening and thus selection and design of suitable ILs prior to solvent extraction experiments.
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