Abstract
Ab initio studies were carried out with mixtures containing ionic liquid with thiophene and pyridine for studying the simultaneous interaction. Global scalar properties such as HOMO/LUMO energies, HOMO–LUMO energy gap, chemical hardness, chemical potential, electronegativity, global hardness, global softness and electrophilicity index were determined for clusters containing ionic liquids with thiophene and pyridine. Ionic liquids containing: 1-butyl-3-methylpyrrolidinium [BUMPYR], 1-benzyl-3-methyimidazolioum [BeMIM] and 1-butyl-3-methylpyridinium [BUMPY] cations combined with inorganic anions containing fluorine ([BF 4] and [PF 6]) were studied in this work. [BeMIM][BF 4] (1-benzyl-3-methyimidazolioum tetrafluoroborate) with a HOMO–LUMO energy gap of 0.1882 Hartrees was found to be the most effective IL. Further a ranking based on all the mentioned scalar parameters also pointed out [BeMIM][BF 4] to be the most desirable IL. The overall ranking after taking into considerations all factors followed: [BeMIM][BF 4] > [BUMPYR][BF 4] > [BUMPY][PF 6] > [BUMPY][BF 4] > [BUMPYR][PF 6]. To validate the findings, infinite dilution activity coefficients were predicted using the quantum chemical based COSMO-RS methodology which gave the same trend as observed using scalar properties.
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