Experimental and molecular insights on the regulatory effects of solvent on CaC2 reaction activity

Abstract Calcium carbide (CaC 2 ) is a valuable carbanion resource, but the reactivity is highly restricted by its insolubility and super‐basicity. For this, the effect of solvent and mechanical forces on its reactivity is investigated extensively here via quantum chemistry calculation, molecular dynamic simulation, and experiments. The dissolution free energy of CaC 2 in over 100 solvents has been evaluated. DMSO, CH 3 CN, and DMF can enhance the negative potential and reactivity of CaC 2 , especially DMSO. The electrostatic interaction of CaC 2 ‐solvent mainly originates from the interaction between Ca 2+ and O or N atom. The increased electron density around is mainly ascribed to the electron transfer from solvent. DMSO can change the ionic orientation of CaC 2 interface. The solvent may be deprotonated by , compromising the solvent stability. The interface interaction of CaC 2 with DMF and DMSO is verified through FT‐IR, and the lattice structure of CaC 2 is lost virtually after 0.5 h mechanical milling.