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

Chuang Liu; Yi Luo; Xiao-bing Lu

doi:10.1007/s10118-016-1781-9

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

Updated：2021-06-21

- DFT Studies on the Origin of Regioselective Ring-opening of Terminal Epoxides during Copolymerization with CO2
- DFT Studies on the Origin of Regioselective Ring-opening of Terminal Epoxides during Copolymerization with CO₂
- Chinese Journal of Polymer Science 2016年34卷第4期页码：439-445
- Affiliations：
  
  State Key Laboratory of Fine Chemicals, Dalian University of Technology, Dalian 116024, China
- Author bio：
  
  **Yi Luo (罗一), E-mail: luoyi@dlut.edu.cn
  Xiao-bing Lu (吕小兵), E-mail: xblu@dlut.edu.cn
- Funds：
  
  National Natural Science Foundation of China(21134002;21174023);Program for Changjiang Scholars and Innovative Research Teams in University(IRT13008);Chang Jiang Scholars Program(T2011056)
- DOI：10.1007/s10118-016-1781-9
  中图分类号：
- 收稿：2015-10-15，
  
  修回：2015-11-16，
  
  录用：2015-11-17，
  
  纸质出版：2016-04
- Accepted：
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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.

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.
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.

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. DOI：

摘要

Abstract

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 CO

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 CO

. 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.

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