DFT Studies on the Origin of Regioselective Ring-opening of Terminal Epoxides during Copolymerization with CO2

This report presents a detailed density functional theory （DFT） study on the difference in regioselectivity for the copolymerization reactions of styrene oxide versus propylene oxide with CO2 utilizing binary （salen）cobalt（III） catalyst systems. This study focuses on the discrepancy of regioselectiv...

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Bibliographic Details
Published in:Chinese journal of polymer science 2016-04, Vol.34 (4), p.439-445
Main Authors: Liu, Chuang, Luo, Yi, Lu, Xiao-bing
Format: Article
Language:English
Subjects:
Characterization and Evaluation of Materials
Chemistry
Chemistry and Materials Science
CO2
Condensed Matter Physics
DFT
Industrial Chemistry/Chemical Engineering
Polymer Sciences
共聚反应
密度泛函理论
开环
氧化苯乙烯
环氧化合物
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Summary:This report presents a detailed density functional theory （DFT） study on the difference in regioselectivity for the copolymerization reactions of styrene oxide versus propylene oxide with CO2 utilizing binary （salen）cobalt（III） catalyst systems. This study focuses on the discrepancy of regioselective ring-opening of two terminal epoxides during the copolymerization with CO2. It was found that the nucleophilic ring-opening of styrene oxide occurred predominantly at the methine C a--O bond due to the election delocalization of phenyl group to stabilize the transition state for the methine C--O bond cleavage.
ISSN:0256-7679
1439-6203
DOI:10.1007/s10118-016-1781-9