Citation: WANG Zhi-Qiang, SUN Wen-Jing, CHU Wei, YU Liang-Jun. Reaction Mechanism and Solvent Effects of Styrene Epoxidation with Hydrogen Peroxide[J]. Acta Physico-Chimica Sinica, ;2011, 27(02): 322-328. doi: 10.3866/PKU.WHXB20110218 shu

Reaction Mechanism and Solvent Effects of Styrene Epoxidation with Hydrogen Peroxide

1.
School of Chemical Engineering, Sichuan University, Chengdu 610065, P. R. China

Received Date: 25 August 2010
Available Online: 29 December 2010
Fund Project: 国家重点基础研究发展计划项目(973) (2011CB201202)资助 (973) (2011CB201202)

In this paper, styrene epoxidation with hydrogen peroxide was used as a model reaction. The Dmol³ implementation in the Materials Studio Software was used to simulate the mechanism of the model reaction. Solvent effects in the reaction were also studied using the conductor-like screening model (COSMO) as a part of the continuum model in three solvents: water, ethanol, and tert-butyl alcohol. To investigate the micro-process wherein the solvent molecules react with the solute molecules directly, the discrete model was employed to simulate the impact of a single molecule of water, ethanol and tert-butyl alcohol on the reaction. Consistent results were obtained for the two different solvent models. Reaction activity was most favorable for the tert-butyl alcohol followed by ethanol. Protic solvent molecules promote the heterolytic cleavage of hydrogen peroxide and form active oxygen species, which can reduce the reaction barrier.
- Density functional theory,
- Styrene,
- Hydrogen peroxide,
- Epoxidation reaction,
- Solvent effect
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