Citation: Chuang Liu, Yi Luo, Xiao-bing Lu. DFT Studies on the Origin of Regioselective Ring-opening of Terminal Epoxides during Copolymerization with CO2[J]. Chinese Journal of Polymer Science, ;2016, 34(4): 439-445. doi: 10.1007/s10118-016-1781-9 shu

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

1.
State Key Laboratory of Fine Chemicals, Dalian University of Technology, Dalian 116024, China

Received Date: 15 October 2015
Revised Date: 16 November 2015

Fund Project: This work was financially supported by the National Natural Science Foundation of China (Nos. 21134002 and 21174023), Program for Changjiang Scholars and Innovative Research Teams in University (No. IRT13008), and the Chang Jiang Scholars Program (No. T2011056) from the Ministry of Education of China.

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-O bond due to the election delocalization of phenyl group to stabilize the transition state for the methine C-O bond cleavage.
- DFT,
- Regioselective ring-opening,
- Epoxides
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