Abstract
Based on structure –property relationship and the theoretical prediction obtained by DFT calculation, one highly water-soluble and symmetric ionic liquid 1,3-bis(carboxymethyl)imidazolium bis(trifluoromethyl)sulfonyl)amide was designed, successfully synthesized and structurally determined for the first time. The further investigations confirmed that it has surprisingly high solubility in water above room temperature, different to the common ionic liquids containing bis(trifluoromethyl)sulfonyl)amide anion with high hydrophobicity. Additionally, the structural transformation and distinguishment between 1,3-bis(carboxymethyl)imidazolium bis(trifluoromethyl)sulfonyl)amide and its zwitterion were given. Our results reveal that theoretical calculations can compensate some shortcomings of the experiments, and provide valuable information to discover novel ionic liquids.
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