Effect of solvent on the initiation mechanism of living anionic polymerization of styrene: A computational study

Shen Li; Yin-Ning Zhou; Zhong-Xin Liu; Zheng-Hong Luo

doi:10.1016/j.cjche.2024.01.007

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Effect of solvent on the initiation mechanism of living anionic polymerization of styrene: A computational study

Updated：2026-01-06

- Effect of solvent on the initiation mechanism of living anionic polymerization of styrene: A computational study
- Effect of solvent on the initiation mechanism of living anionic polymerization of styrene: A computational study
- 中国化学工程学报（英文版） 2024年69卷第5期页码：135-142
- Affiliations：
  
  1. School of Chemical Engineering and Technology, Hainan University,Haikou,China,570228
  2. Department of Chemical Engineering, School of Chemistry and Chemical Engineering, State Key Laboratory of Metal Matrix Composites, Shanghai Jiao Tong University,Shanghai,China,200240
- Author bio：
- Funds：
- DOI：10.1016/j.cjche.2024.01.007
  中图分类号：
- 纸质出版：2024
- Accepted：
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Shen Li, Yin-Ning Zhou, Zhong-Xin Liu, 等. Effect of solvent on the initiation mechanism of living anionic polymerization of styrene: A computational study[J]. 中国化学工程学报（英文版）, 2024,69(5):135-142.

Shen Li, Yin-Ning Zhou, Zhong-Xin Liu, Zheng-Hong Luo. Effect of solvent on the initiation mechanism of living anionic polymerization of styrene: A computational study[J]. Chinese Journal of Chemical Engineering, 2024, 69(5): 135-142.
Shen Li, Yin-Ning Zhou, Zhong-Xin Liu, 等. Effect of solvent on the initiation mechanism of living anionic polymerization of styrene: A computational study[J]. 中国化学工程学报（英文版）, 2024,69(5):135-142. DOI： 10.1016/j.cjche.2024.01.007.

Shen Li, Yin-Ning Zhou, Zhong-Xin Liu, Zheng-Hong Luo. Effect of solvent on the initiation mechanism of living anionic polymerization of styrene: A computational study[J]. Chinese Journal of Chemical Engineering, 2024, 69(5): 135-142. DOI： 10.1016/j.cjche.2024.01.007.

摘要

Abstract

For living anionic polymerization (LAP)

solvent has a great influence on both reaction mechanism and kinetics. In this work

by using the classical butyl lithium-styrene polymerization as a model system

the effect of solvent on the mechanism and kinetics of LAP was revealed through a strategy combining density functional theory (DFT) calculations and kinetic modeling. In terms of mechanism

it is found that the stronger the solvent polarity

the more electrons transfer from initiator to solvent through detailed energy decomposition analysis of electrostatic interactions between initiator and solvent molecules. Furthermore

we also found that the stronger the solvent polarity

the higher the monomer initiation energy barrier and the smaller the initiation rate coefficient. Counterintuitively

initiation is more favorable at lower temperatures based on the calculated results of ∆

. Finally

the kinetic characteristics in different solvents were further examined by kinetic modeling. It is found that in benzene and

-pentane

the polymerization rate exhibits first-order kinetics. While

slow initiation and fast propagation were observed in tetrahydrofuran (THF) due to the slow free ion formation rate

leading to a deviation from first-order kinetics.

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