Analysis demonstrates improved solubility and nucleophilicity of calcium carbide with ionic liquids, highlighting their potential use.
Ionic liquid (IL) is proposed here as a potential solvent for regulating the solubility and reactivity of calcium carbide (CaC 2 ). The solubility of CaC 2 in 81 ILs was predicted using the COSMO‐RS model, and IL‐CaC 2 interaction was revealed by quantum chemistry calculation. [OH] − and [F] − show stronger interaction with CaC 2 and a positive effect on the nucleophilicity of the carbanion. [N 4444 ] + can minimize the adverse effects of Coulomb interaction on the nucleophilicity of CaC 2 . The solvent effect of CaC 2 ‐cyclohexanone reaction in 9 IL‐based mixed solvents was investigated, and the superiority of [N 4444 ][F] to conventional DMSO is justified. This work reveals the interaction mechanism of CaC 2 with IL solvents from the molecular level to the macro system scale, which is conducive to the solvent screening for the reactions of CaC 2 .
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Chen et al. (2025) studied this question.
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