Polymerization-like mechanism for fixation of CO2 with epoxides by multifunctional organocatalysts

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 nes...

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Bibliographic Details
Published inChemical communications (Cambridge, England) Vol. 58; no. 59; pp. 8262 - 8265
Main Authors Chen, Mingan, Yang, Hui, Wong, Ming Wah
Format Journal Article
LanguageEnglish
Published Cambridge Royal Society of Chemistry 28.06.2022
Subjects
Carbon dioxide
Carbonates
Diamines
Fixation
Polymerization
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Summary: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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ISSN:1359-7345
1364-548X
DOI:10.1039/d2cc03409c