物理化学学报2011，Vol.27Issue(2)：322-328,7.
过氧化氢与苯乙烯环氧化的反应机理及溶剂效应
Reaction Mechanism and Solvent Effects of Styrene Epoxidation with Hydrogen Peroxide
摘要
Abstract
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.关键词
密度泛函理论/苯乙烯/过氧化氢/环氧化反应/溶剂效应分类
化学化工引用本文复制引用
王志强,孙文晶,储伟,余良军..过氧化氢与苯乙烯环氧化的反应机理及溶剂效应[J].物理化学学报,2011,27(2):322-328,7.基金项目
国家重点基础研究发展计划项目(973)(2011CB201202)资助 （973）
