Journal of Zhejiang University SCIENCE A
(Monthly)

2006   Vol. 7   Suppl. II   p. 325-329

Quantum chemical study on anionic polymerization mechanism of propylene oxide

Zhang Zhi-Guo^†1, Yin Hong¹, Fang Xin²

(¹Department of Chemical Engineering, Zhejiang University, Hangzhou 310027, China)
(²The State Key Laboratory of Phytochemistry and Plant Resources in West China, Kunming Institute of Botany,)
(Chinese Academy of Sciences, Kunming 650204, China)
^†E-mail: zhiguozhang2004@yahoo.com.cn
Received Jan. 28, 2006 revision accepted Mar. 3, 2006

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, HF, Transition state
doi:10.1631/jzus.2006.AS0325             CLC number: TQ326.54; O631.5

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