Comparative DFT analysis of CO₂ cycloaddition with ionic liquids in encapsulated and free states.

ABSTRACT: The conversion of CO₂ into valuable products offers a promising route for both its mitigation and utilization. Ionic liquids (ILs), particularly in encapsulated forms (ENILs), have shown great potential for CO₂ capture, yet their application in CO₂ conversion remains underexplored. In this study, we present the first density functional theory (DFT) investigation of CO₂ conversion to cyclic carbonate using belt[14]pyridine-encapsulated tetramethylammonium chloride (BP-TMACl) in reaction with propylene oxide. The results reveal that encapsulation significantly reduces the activation barriers compared to unencapsulated TMACl. The energy barrier for propylene oxide ring-opening decreases from 34.95 kcal mol^-1 to 33.73 kcal mol^-1

SUBMITTER: Ahsan A 

PROVIDER: S-EPMC12757915 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature