Solvent effects on the coupling reaction of CO2 with PO catalyzed by hydroxyl imidazolium ionic liquid: Comparison of different models

Although the mechanism of coupling reaction of carbon dioxide with propylene oxide catalyzed by 1-(2-hydroxyl-ethyl)-3-methylimidazolium chloride (HEMIMC) ionic liquids has been elucidated previously, there are two major drawbacks. One is that the solvent effect is treated by the existed solvent model rather than the real HEMIMC ionic liquids. The other one is that the influence of interactions between ionic liquids on the catalysis is not considered, which has been testified to be important in the catalytic process. So the mechanism is explored by Double-IL model and Cluster-IL model again to fully consider the interactions among ionic liquids. The Cluster-IL model is firstly employed in this work. Then, the HEMIMC are incorporated in Double-IL model and Cluster-IL model as the solvent, respectively, although it is very expensive for the computational cost. Our central aim we aimed to compare the difference among different catalytic models, to consider the solvent effect aroused by ionic liquids, and to improve the reliability of theoretical prediction.