Effect of cluster of quaternary ammonium ionic liquids on catalytic performance for CO 2 fixation: ONIOM and MD

Formation of cluster is a popular phenomenon for ionic liquids due to the strong interactions between cation and anion. It would definitely affect the intrinsic properties of ionic liquids and its catalytic activity. Taken the coupling reaction of carbon dioxide and propylene oxide as an example, the effect of quaternary ammonium ionic liquids cluster on its catalytic performance is investigated by combination of ONIOM and molecular dynamics simulations, including quaternary ammonium ionic liquid, hydroxyl functionalized quaternary ammonium ionic liquid, protic quaternary ammonium ionic liquid, and protic hydroxyl functionalized quaternary ammonium ionic liquid. The influence of electrostatic interaction and covalent and non-covalent interactions on the catalytic activity is analyzed by natural bond orbital, electron localization function, and atoms in molecules to explore the critical factors to control the catalytic activity.