【摘要】 中学有机化学教材以溴乙烷与氢氧化钠的反应为例介绍了卤代烃的取代和消去反应，定性描述了反应规律(水和醇溶液分别有利于取代和消去反应)。用计算化学方法研究了反应的分子机理，计算了反应的动力学和热力学性质，给出了反应的微观结构信息和直观物理图像。研究结果有助于学生加深对卤代烃反应性能和反应规律的理解，研究方法有益于学生充分认识计算化学是研究化学反应机理的重要手段。更多还原

【Abstract】 The high school organic chemistry textbook illustrates the substitution and elimination reactions of halogenated hydrocarbons using the reaction of bromoethane with sodium hydroxide as an example, qualitatively describing the reaction patterns(water and alcohol solutions respectively favor substitution and elimination reactions). This paper investigated the molecular mechanism of the reactions using computational chemistry methods, calculated the kinetics and thermodynamic properties of the reactions, and provided microstructural information and intuitive physical images of the reactions. The research findings contributed to deepening students’ understanding of the reaction properties and patterns of halogenated hydrocarbons, while the research methods helped students recognize that computational chemistry was an important tool for studying chemical reaction mechanisms.更多还原