Abstract
The interaction between pyrrole and pyridine with 1-ethyl-3-methylimidazolium ethyl sulfate ([EMIM][EtSO4]) was investigated using quantum chemical calculations, the conductor-like screening model for real solvent (COSMO-RS) approach, and experimental ternary liquid–liquid equilibrium (LLE) data. Geometry optimization was performed usign density functional theory (DFT) with B3LYP functional and 6-311+G* basis set for individual species and complexes of [EMIM][EtSO4] with pyrrole/pyridine. The amount of charge transfer in [EMIM][EtSO4] + pyrrole was found to be ∼20% greater than that in [EMIM][EtSO4] + pyridine, indicating that CH−π interaction was stronger with pyrrole. The more negative interaction energy for the complex [EMIM][EtSO4] + pyrrole implies that [EMIM][EtSO4] has a more favorable interaction with pyrrole than with pyridine. σ-profile analysis using COSMO-RS confirmed the pivotal role of the CH-π interaction between [EMIM][EtSO4] and pyrrole or pyridine. Ternary LLE experiments were performed ...
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