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Citation: ZHANG Xu, CHU Wei, CHEN Jian-Jun, DAI Xiao-Yan. Ring-Opening Polymerization of Ethylene Oxide Initiated by Sodium Methoxide[J]. Acta Physico-Chimica Sinica, ;2009, 25(03): 451-456. doi: 10.3866/PKU.WHXB20090310 shu

Ring-Opening Polymerization of Ethylene Oxide Initiated by Sodium Methoxide

1.
Department of Chemical Engineering, Sichuan University, Chengdu 610065, P. R. China; State Key Laboratory of Polymer Materials Engineering, Sichuan University, Chengdu 610065, P. R. China

Received Date: 18 August 2008
Available Online: 16 December 2008

The ring-opening polymerization process of ethylene oxide as initiated by sodium methoxide was studied using the density functional theory (DFT)/Dmol3method. Various steps of this polymerization reaction were analyzed by frontier orbital theory. For the chain initialization step, no energy barrier was apparent for the exothermic reaction and the energy released was 92.560 kJ·mol -1. The chain growth step needed to overcome a 100.951 kJ·mol-1 energy barrier. Frontier orbitals of chain growth species and those of ethylene oxide were similar and symmetric, so the ring-opening polymerization of ethylene oxide could occur smoothly. When adding a protonic acid, such as oxalic acid or phosphoric acid into the system, the polymerization chain growth would be terminated immediately. In addition, transition states were analyzed and confirmed while a potential energy diagram versus reaction coordinates was compiled for this polymerization process.
- Ethylene oxide,
- Analysis of polymerization steps,
- Frontier orbital,
- Transition state,
- Density functionary theory
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