Mechanistic insights on ionic liquid and poly(ionic liquid) solutions for CO2 capture and cycloaddition reactions

This study explores the potential of ionic liquids (ILs) and poly(ionic liquid)s (PILs) for CO 2 capture and conversion. Using molecular dynamics simulations in DMSO solutions, we found that ILs and PILs exhibit similar CO 2 sorption, with the ILs [BMIM][OAc] and [P 4,4,4,4 ][OAc] showing the highest capacities. Bromide-derived PILs enhance aqueous sorption through cage formation, unlike ILs. We also examined the catalytic efficiency of PILs P[VBA]Cl and P[VBP]Cl, and IL [BA]Cl in CO 2 cycloaddition reactions. DMSO decreases IL catalytic activity but improves P[VBA]Cl's performance. These findings suggest that higher CO 2 sorption in ILs does not always correlate with better catalytic results. In conclusion, IL and PIL solutions in DMSO demonstrate significant potential for the effective modulation of material properties.