Efficient responsive ionic liquids with multiple active centers for the transformation of CO2 under mild conditions: Integrated experimental and theoretical study

The ideal catalyst for the coupling reaction of CO2 with epoxides is expected to have comprehensive advantages. An appealing ionic liquid, C[CMImBrTMG](2), with multiple active centers is synthesized to accomplish several goals in a single-component catalyst to adsorb CO2 and afford the robust electrophilic and nucleophilic groups. The 98.5 % yield of chloropmpylene carbonate (CPC) is achieved at 50 degrees C under 1 bar CO2 pressure during 6 h. Moreover, C[CMImBrTMG](2) is easy to be simply separated from the catalytic system by washing with ethyl acetate. A new reaction mechanism is constructed by the density functional theory (DFT) along with the C-13 NMR confirmation. The contribution of critical groups in C[CMImBrTMG](2) to the catalytic performance is further elucidated by the electrostatic potential (ESP), atoms in molecule (AIM), and electron localization function (ELF).

Automated summary

A new ionic liquid catalyst, C[CMImBrTMG](2), with multiple active centers, was synthesized for the coupling reaction of CO2 with epoxides. It showed excellent performance in producing chloropmpylene carbonate (CPC) with a high yield, and can be easily separated from the catalytic system.