Molecular insights and experimental verification on reactivity regulation of <scp>CaC<sub>2</sub></scp> by ionic liquid solvents
Abstract 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 .
Authors
- Haojie Chu
- Yingzhou Lu
- Zihao Su
- Hong Meng (ORCID: https://orcid.org/0000-0001-5513-7846)
- Zhengrun Chen (ORCID: https://orcid.org/0009-0001-3208-6799)
- Chunxi Li (ORCID: https://orcid.org/0000-0003-4176-4480)
- Hongwei Fan (ORCID: https://orcid.org/0000-0002-9891-0568)
- Xu Hui (ORCID: https://orcid.org/0009-0004-4433-0316)
Institutions
- Beijing University of Chemical Technology (CN)
- Xinjiang University (CN)
Publication Details
- Journal
- AIChE Journal
- Published
- 2025-08-17
- DOI
- https://doi.org/10.1002/aic.70057
- Primary Topic
- Ionic liquids properties and applications
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- National Natural Science Foundation of China