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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


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.

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author="Zhang Zhi-Guo, Yin Hong, Fang Xin",
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%T Quantum chemical study on anionic polymerization mechanism of propylene oxide
%A Zhang Zhi-Guo
%A Yin Hong
%A Fang Xin
%J Journal of Zhejiang University SCIENCE A
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%I Zhejiang University Press & Springer
%DOI 10.1631/jzus.2006.AS0325

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

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.

Darkslateblue:Affiliate; Royal Blue:Author; Turquoise:Article


[1] Coxon, J.M., Maclagan, R.G.A.R., Rauk, A., Thorpe, A.J., Whalen, D., 1997. Rearrangement of protonated propene oxide to protonated propanal. J. Am. Chem. Soc., 119(20):4712-4718.

[2] Di Serio, M., Tesser, R., Dimiccoli, A., Santacesaria, E., 2002. Kinetics of ethoxylation and propoxylation of ethylene glycol catalyzed by KOH. Ind. Eng. Chem. Res., 41(21):5196-5206.

[3] Frimand, K., Jalkanen, K.J., 2002. SCC-TB, DFT/B3LYP, MP2, AM1, PM3 and RHF study of ethylene oxide and propylene oxide structures, VA and VCD spectra. Chem. Phys., 279(2-3):161-178.

[4] Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Montgomery, J.A., Vreven, J.T., Kudin, K.N., Burant, J.C., et al., 2003. Gaussian 03, Revision B.03. Gaussian Inc., Pittsburgh, PA.

[5] Gee, G., Higginson, W.C.E., Levesley, P., Taylor, K.J., 1959. Polymerisation of epoxides. Part I. some kinetic aspects of the addition of alcohols to epoxides catalysed by sodium alkoxides. J. Chem. Soc., p.1338-1344.

[6] Liu, Z.W., Torrent, M., Morokuma, K., 2002. Molecular orbital study of zinc(II)-catalyzed alternating copolymerization of carbon dioxide with epoxide. Organometallics, 21(6):1056-1071.

[7] Odian, G., 1991. Principles of Polymerization. John Wiley &Sons, New York, p.535-558.

[8] Pereira, R.P., Rocco, A.M., Bielschowsky, C.E., 2004. Poly(ethylene oxide): electronic structure, energetics, and vibrational spectrum. J. Phys. Chem. B, 108(34):12677- 12684.

[9] Vila, A., Mosquera, R.A., 2002. AIM electron density analysis on the structure and bonding in oxiranes. Journal of Molecular Structure (Theochem), 586(1-3):47-56.

[10] Wang, D.X., Du, Y.S., 2002. Quantum chemistry study on condensation mechanism of alkylphenol polyoxyethylene catalyzed by acid and base catalysts. Shi You Xue Bao (Shi You Jia Gong), 18(5):58-63 (in Chinese).

[11] Wei, Y.Y., Li, J., 2004. An Introduction to Chemical Reaction Mechanisms. Science Press, Beijing, p.9-31 (in Chinese).

[12] Xi, Z.W., Zhou, N., Sun, Y., Li, K.L., 2001. Reaction-controlled phase-transfer catalysis for propylene epoxidation to propylene oxide. Science, 292(5519): 1139-1141.

[13] Zhang, Z.G., 2005. Study on the Ring-Opening Polymerization of Ethylene Oxide and Propylene Oxide. Ph.D Thesis, Zhejiang University (in Chinese).

[14] Zhang, Z.G., Yin, H., Chen, Z.R., 2004. Investigations on polymerization mechanism of ethylene oxide. Acta Chimia Sinica, 62(20):1988-1992 (in Chinese).

[15] Zhang, Z.G., Yin, H., Chen, Z.R., 2005. Quantum chemistry study on anionic polymerization mechanism of alkylpolyoxyethylene ether. Shi You Xue Bao (Shi You Jia Gong), 21(1):31-36 (in Chinese).

[16] Zhu, S.X., 1987. Ring-Opening Polymerization. Chemical Industry Press, Beijing, p.47-72 (in Chinese).

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