Experimental and theoretical study for CO₂ activation and chemical fixation with epoxides

The synthesis of five-membered cyclic carbonates via catalytic cycloaddition reaction of CO₂ with epoxides is considered to be an effective technology for alleviation of the energy crisis and global warming. Various commercial organic bases and ionic salts were used as catalysts, while the relationship of catalytic activity and compound structure has been seldom explored. Herein, a facilely obtained binary catalytic system based on triethylamine/NBu₄Br was developed for CO₂ activation and chemical fixation. The highly efficient catalytic system showed outstanding conversion and above 99% selectivity under metal-free mild reaction conditions (100 °C, 1 atm) in one hour. The detailed process of CO₂ activation and chemical fixation was investigated at the molecular level by a series of experiments and theoretical calculation, which provided a mode for the design and synthesis of a highly efficient catalytic system for conversion of CO₂ under mild conditions.