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Updated: Sep 5, 2025

Versatile CO2 Transformations into Complex Products: A One-pot Two-step Strategy
Published on: November 9, 2019
Polymerization-like mechanism for fixation of CO2 with epoxides by multifunctional organocatalysts
Mingan Chen1, Hui Yang1, Ming Wah Wong1
1Department of Chemistry, National University of Singapore, 3 Science Drive 3, 117543, Singapore. chmwmw@nus.edu.sg.
Abstract:
The commonly accepted mechanism of CO2 fixation of epoxides to cyclic carbonates catalyzed by multifunctional non-halide organocatalysts is challenged by our computational DFT-D3 study, which revealed a new polymerization-like mechanism comprising alternate epoxide and CO2 activation steps and a nested CO2 activation pathway. We investigated a recently reported CO2 coupling with epoxide reaction catalyzed by a bis-phenolic multifunctional catalyst. The predicted cis/trans product ratio is in excellent agreement with experimental results. The general applicability of the new mechanism is supported by another diamine-diacid catalyzed CO2 fixation reaction.
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