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- W2789073799 abstract "In this paper, styrene epoxidation with hydrogen peroxide was used as a model reaction. The Dmol 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." @default.
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- W2789073799 date "2011-01-01" @default.
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- W2789073799 title "Reaction Mechanism and Solvent Effects of Styrene Epoxidation with Hydrogen Peroxide" @default.
- W2789073799 doi "https://doi.org/10.3866/pku.whxb20110218" @default.
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