DFT Studies on the Origin of Regioselective Ring-opening of Terminal Epoxides during Copolymerization with CO<sub>2</sub>

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
- Chinese Journal of Polymer Science Vol. 34, Issue 4, Pages: 439-445(2016)
- 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：
- DOI：10.1007/s10118-016-1781-9
  CLC：
- Received：15 October 2015，
  
  Revised：2015-11-16，
  
  Accepted：17 November 2015，
  
  Published：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. DOI: 10.1007/s10118-016-1781-9.
DOI：

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

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