A DFT INVESTIGATION OF THE MECHANISM FOR ALTERNATINGCOPOLYMERIZATION OF STYRENE WITH CARBON MONOXIDE CATALYZED BY Pd(II) COMPLEXES

Zi-dan Zhang; Xue-hao He; Shi-chun Jiang

doi:10.1007/s10118-012-1164-9

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A DFT INVESTIGATION OF THE MECHANISM FOR ALTERNATINGCOPOLYMERIZATION OF STYRENE WITH CARBON MONOXIDE CATALYZED BY Pd(II) COMPLEXES

PAPER | Updated：2023-01-03

- A DFT INVESTIGATION OF THE MECHANISM FOR ALTERNATINGCOPOLYMERIZATION OF STYRENE WITH CARBON MONOXIDE CATALYZED BY Pd(II) COMPLEXES
- A DFT INVESTIGATION OF THE MECHANISM FOR ALTERNATINGCOPOLYMERIZATION OF STYRENE WITH CARBON MONOXIDE CATALYZED BY Pd(II) COMPLEXES
- Chinese Journal of Polymer Science 2012年30卷第5期页码：744-758
- Affiliations：
  
  a.Department of Polymer Science and Engineering, School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, China
  b.Department of Chemistry, School of Science, Tianjin University, Tianjin 300072, China
  c.School of Material Science & Engineering, Tianjin University, Tianjin 300072, China
- Author bio：
  
  **Xue-hao He (何学浩), E-mail: xhhe@tju.edu.cn
- Funds：
  
  NSFC(91127046;20974078);KPCME(109043);SRFDP(200800561006);High Performance Computing Center of Tianjin University, China and National Supercomputer Center in Tianjin, China
- DOI：10.1007/s10118-012-1164-9
  中图分类号：
- 收稿：2011-12-23，
  
  修回：2012-02-08，
  
  录用：2012-02-13，
  
  纸质出版：2012-09
- Accepted：
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Zi-dan Zhang, Xue-hao He, Shi-chun Jiang. A DFT INVESTIGATION OF THE MECHANISM FOR ALTERNATINGCOPOLYMERIZATION OF STYRENE WITH CARBON MONOXIDE CATALYZED BY Pd(II) COMPLEXES[J]. Chinese Journal of Polymer Science, 2012,30(5):744-758.

Zi-dan Zhang, Xue-hao He, Shi-chun Jiang. A DFT INVESTIGATION OF THE MECHANISM FOR ALTERNATINGCOPOLYMERIZATION OF STYRENE WITH CARBON MONOXIDE CATALYZED BY Pd(II) COMPLEXES[J]. Chinese Journal of Polymer Science, 2012, 30(5): 744-758.
Zi-dan Zhang, Xue-hao He, Shi-chun Jiang. A DFT INVESTIGATION OF THE MECHANISM FOR ALTERNATINGCOPOLYMERIZATION OF STYRENE WITH CARBON MONOXIDE CATALYZED BY Pd(II) COMPLEXES[J]. Chinese Journal of Polymer Science, 2012,30(5):744-758. DOI： 10.1007/s10118-012-1164-9.

Zi-dan Zhang, Xue-hao He, Shi-chun Jiang. A DFT INVESTIGATION OF THE MECHANISM FOR ALTERNATINGCOPOLYMERIZATION OF STYRENE WITH CARBON MONOXIDE CATALYZED BY Pd(II) COMPLEXES[J]. Chinese Journal of Polymer Science, 2012, 30(5): 744-758. DOI： 10.1007/s10118-012-1164-9.

摘要

Abstract

Density functional theory has been employed to study the homogeneous catalytic copolymerization of styrene with carbon monoxide. The copolymerization reaction is catalyzed by Pd(II) coordinated with 2

2′-bipyridine

a conventional nitrogen-containing bidentate ligand with achiral C

symmetry. The chain propagation mechanism for the alternating copolymerization as well as the side reactions

including multiple insertions of CO and homopolymerization of styrene

has been investigated. This study focused exclusively on regioisomerism and stereoisomerism. We have demonstrated that the strictly alternating copolymerization is kinetically and thermodynamically favored over the side reactions (

i.e.

multiple insertions of CO and homopolymerization of styrene). The regiochemistry study indicates the 2

1 type. Furthermore

the stereochemistry study shows that the syndiotactic conformation is preferred over the isotactic or atactic conformations.

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