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：
  
  1.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：
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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 34(4):439-445(2016)
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 34(4):439-445(2016) DOI： 10.1007/s10118-016-1781-9.

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,2, 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,2,. 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.

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Keywords

DFTRegioselective ring-openingEpoxides

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State Key Laboratory of Fine Chemicals, Liaoning High Performance Resin Engineering Research Center, Department of Polymer Science & Engineering, Dalian University of Technology

Key Laboratory of Polymer Ecomaterials, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences

University of Science and Technology of China

Department of Polymer Science and Engineering, School of Chemical Engineering and Technology, Tianjin University

Department of Chemistry, School of Science, Tianjin University

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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

摘要

Abstract

关键词

Keywords

references

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