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ZJUS-A
Journal of Zhejiang University-SCIENCE A (Applied Physics & Engineering)  2006, Vol. 7 Issue (Supplement 2): 325-329    DOI: 10.1631/jzus.2006.AS0325
Original Paper     
Quantum chemical study on anionic polymerization mechanism of propylene oxide
Zhang Zhi-Guo, Yin Hong, Fang Xin
Department of Chemical Engineering, Zhejiang University, Hangzhou 310027, China; The State Key Laboratory of Phytochemistry and Plant Resources in West China, Kunming Institute of Botany,; Chinese Academy of Sciences, Kunming 650204, China
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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.

Key words： Propylene oxide      Anionic polymerization      Transition state     
Received: 28 January 2006     
CLC:  TQ326.54  
  O631.5  
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Zhang Zhi-Guo, Yin Hong, Fang Xin. Quantum chemical study on anionic polymerization mechanism of propylene oxide. Journal of Zhejiang University-SCIENCE A (Applied Physics & Engineering), 2006, 7(Supplement 2): 325-329.

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http://www.zjujournals.com/xueshu/zjus-a/10.1631/jzus.2006.AS0325     OR     http://www.zjujournals.com/xueshu/zjus-a/Y2006/V7/ISupplement 2/325

[1] Zhang Zhi-Guo, Yin Hong, Fang Xin. Quantum chemical study on anionic polymerization mechanism of propylene oxide[J]. Journal of Zhejiang University-SCIENCE A (Applied Physics & Engineering), 0, (): 325-329.