计算化学在有机化学实验Diels-Alder反应中的应用研究

Application of Computational Chemistry to Diels-Alder Reaction in Organic Chemistry Experiment

理论计算化学与基础化学中的有机化学学科间的交叉融合在本科阶段教学中的应用越来越广泛,通过设计简单的Diels-Alder反应实现实验与理论计算的结合,提高学生应用计算化学的能力,认知计算化学在解释化学转化中的重要价值。理论计算过程和实验过程都具有良好的重现性,实验所需设备均为教学实验室常规设备,可以推广应用于本科综合教学实验或理论化学专业课实践环节。

The interdisciplinary integration of theoretical Computational Chemistry and Organic Chemistry in Basic Chemistry is more and more widely used in undergraduate teaching.Designing a simple Diels-Alder reaction to realize the combination of experiment and theoretical calculation,students’application ability of Computational Chemistry was improved,the importance of Computational Chemistry in explaining chemical transformation that combining with experiment was recognized.Both the theoretical calculation process and the experimental process had good reproducibility.The equipment required for the experiment was conventional equipment in the teaching laboratory,so the experimental could be applied to the undergraduate comprehensive experiment or theoretical chemistry courses.