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CLC number: TQ326.54; O631.5

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Received: 2006-01-28

Revision Accepted: 2006-03-03

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Journal of Zhejiang University SCIENCE A 2006 Vol.7 No.101 P.325~329

http://doi.org/10.1631/jzus.2006.AS0325


Quantum chemical study on anionic polymerization mechanism of propylene oxide


Author(s):  Zhang Zhi-Guo, Yin Hong, Fang Xin

Affiliation(s):  Department of Chemical Engineering, Zhejiang University, Hangzhou 310027, China; more

Corresponding email(s):   zhiguozhang2004@yahoo.com.cn

Key Words:  Propylene oxide, Anionic polymerization, HF, Transition state


Zhang Zhi-Guo, Yin Hong, Fang Xin. Quantum chemical study on anionic polymerization mechanism of propylene oxide[J]. Journal of Zhejiang University Science A, 2006, 7(101): 325~329.

@article{title="Quantum chemical study on anionic polymerization mechanism of propylene oxide",
author="Zhang Zhi-Guo, Yin Hong, Fang Xin",
journal="Journal of Zhejiang University Science A",
volume="7",
number="101",
pages="325~329",
year="2006",
publisher="Zhejiang University Press & Springer",
doi="10.1631/jzus.2006.AS0325"
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%T Quantum chemical study on anionic polymerization mechanism of propylene oxide
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%A Yin Hong
%A Fang Xin
%J Journal of Zhejiang University SCIENCE A
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%N 101
%P 325~329
%@ 1673-565X
%D 2006
%I Zhejiang University Press & Springer
%DOI 10.1631/jzus.2006.AS0325

TY - JOUR
T1 - Quantum chemical study on anionic polymerization mechanism of propylene oxide
A1 - Zhang Zhi-Guo
A1 - Yin Hong
A1 - Fang Xin
J0 - Journal of Zhejiang University Science A
VL - 7
IS - 101
SP - 325
EP - 329
%@ 1673-565X
Y1 - 2006
PB - Zhejiang University Press & Springer
ER -
DOI - 10.1631/jzus.2006.AS0325


Abstract: 
The quantum chemical method was employed to study the anionic polymerization mechanism of propylene oxide. All the structures are optimized completely at the HF/6-31G+(d) level. The calculated results showed that the ring-opening reaction between the anionic nucleophiles and propylene oxide is feasible, and that the products are mainly secondary alcohols. The anionic ring-opening polymerization of propylene oxide proceeds by nucleophilic attack of the secondary alcohol propagating anion on monomer. The calculated results satisfactorily agree with the experimental facts.

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