Calcium carbide (CaC₂) 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 CaC₂ in over 100 solvents has been evaluated. DMSO, CH₃CN, and DMF can enhance the negative potential and reactivity of CaC₂, especially DMSO. The electrostatic interaction of CaC₂-solvent mainly originates from the interaction between Ca²⁺ and O or N atom. The increased electron density around ${\mathrm{C}}_2^{2-}$ is mainly ascribed to the electron transfer from solvent. DMSO can change the ionic orientation of CaC₂ interface. The solvent may be deprotonated by ${\mathrm{C}}_2^{2-}$, compromising the solvent stability. The interface interaction of CaC₂ with DMF and DMSO is verified through FT-IR, and the lattice structure of CaC₂ is lost virtually after 0.5 h mechanical milling.

中文翻译：

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溶剂对 CaC2 反应活性调节作用的实验和分子见解


电石(CaC ₂ )是一种宝贵的碳负离子资源，但其反应活性受到其不溶性和超碱度的严重限制。为此，通过量子化学计算、分子动力学模拟和实验，广泛研究了溶剂和机械力对其反应性的影响。已评估了 CaC ₂在 100 多种溶剂中的溶解自由能。 DMSO、CH ₃ CN和DMF可以增强CaC ₂的负电势和反应性，特别是DMSO。 CaC ₂ -溶剂的静电相互作用主要源自Ca ²⁺与O或N原子之间的相互作用。周围电子密度增加${\mathrm{C}}_2^{2-}$主要归因于溶剂中的电子转移。 DMSO可以改变CaC ₂界面的离子取向。溶剂可以通过以下方式去质子化：${\mathrm{C}}_2^{2-}$ ，损害溶剂稳定性。通过FT-IR验证了CaC ₂与DMF和DMSO的界面相互作用，机械研磨0.5 h后CaC ₂的晶格结构几乎消失。