A strategy of adding solvents to adjust liquid–liquid equilibrium for intensifying liquid–liquid heterogeneous catalytic reactions is presented. A systematic framework involving computational and experimental procedures is proposed for solvent screening and exemplified by the direct hydration of cyclohexene. The solvents that are stable, nonreactive, inert to catalyst, and easily recovered are first filtered out. Besides, two tailored key performance indicators are defined and computed to find the solvents that can promote mutual solubility of reactants and reaction conversion. Potential solvents are sent to test their effects on product yield via experiment. m‐Cresol is found to have the highest cyclohexanol yield of 47.5% and its explicit roles for enhancing the reaction is revealed by rigorous liquid–liquid equilibrium. The mechanism of why the resulted solvents can intensify the reaction is theoretically explored. By a comparative study, an additional heuristic is found to serve for expediting solvent screening.

中文翻译：

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以环己烯的直接水合为例的液-液非均相催化的溶剂强化


提出了一种添加溶剂以调整液-液平衡以增强液-液非均相催化反应的策略。提出了一个涉及计算和实验程序的系统框架用于溶剂筛选，并以环己烯的直接水合为例。首先过滤掉稳定、非反应性、对催化剂呈惰性且易于回收的溶剂。此外，定义并计算了两个量身定制的关键性能指标，以找到可以促进反应物互溶和反应转化的溶剂。通过实验发送潜在溶剂以测试它们对产品产量的影响。发现间甲酚具有最高的环己醇产率，为 47.5%，其增强反应的明确作用通过严格的液-液平衡揭示。从理论上探讨了所得溶剂可以增强反应的机制。通过比较研究，发现另一种启发式方法可用于加快溶剂筛选。