Gaussian软件在取代苯亲电取代反应教学中的应用

取代苯亲电取代反应定位规律是有机化学的重要内容。通过借助Gaussian软件计算了系列取代苯的苯环电荷密度,分析取代苯亲电取代反应定位规律。结果表明,从反应物电子效应这个角度去解释取代苯亲电取代反应定位规律,与共振理论解释的结果一致。该教学方法中运用Gaussian软件,将复杂的共振杂化反应机理简单化,增加了课堂生动性,提高了教学质量。

Applications of gaussian in teaching of electrophilic substitution reaction in monosubstituted benzene

The orientation of electrophilic substitution reaction in monosubstituted benzene is an important aspect in teaching of organic chemistry. A series of monosubstituted benzene are fully optimized using Gaussian. The charge density of benzene rings are calculated and the orientation of electrophilic substitution are analyzed. The results show that we can discuss the electronic effect in order to explain electropbilic substitution, which is consistent with the resonance theory. The application of Gaussian gives a simpler teaching method, increases the vitality of courses and improves the quality of teaching.