理论化学方法阐明化学反应热力学控制与动力学控制的概念——推荐一个Diels-Alder反应的计算化学实验

Elucidating the Concepts of Thermodynamic Control and Kinetic Control in Chemical Reactions through Theoretical Chemistry Calculations:A Computational Chemistry Experiment on the Diels-Alder Reaction

设计了一个适用于化学专业高年级本科生的综合计算化学实验。该实验通过量子化学计算,研究了有机化学教材中一个典型的Diels-Alder反应,给出了反应过程的微观物理图像以及反应的热力学和动力学性质的定量信息,阐明了化学反应中热力学控制和动力学控制的基本概念。该实验旨在培养学生使用计算化学方法研究化学问题的基本技能,加深其对物质结构与性能之间关系的理解。该实验也是对学生进行辩证唯物主义世界观和方法论教育的一个具体实例,着重引导学生充分认识矛盾的普遍性,擅于用联系观和发展观分析和解决化学实际问题。

This article presents a comprehensive computational chemistry experiment designed for senior undergraduate students majoring in chemistry.The experiment utilizes quantum chemical calculations to study a typical Diels-Alder reaction found in organic chemistry textbooks.It provides a microscopic physical picture of the reaction process,as well as quantitative information on the thermodynamic and kinetic properties of the reaction,elucidating the fundamental concepts of thermodynamic control and kinetic control in chemical reactions.The objective of this experiment is to cultivate students’basic skills in using computational chemistry methods to investigate chemical problems and deepen their understanding of the relationship between molecular structure and properties.Additionally,the experiment serves as a specific example of dialectical materialism worldview and methodology education for students,emphasizing the importance of recognizing the universality of contradictions and developing the ability to analyze and solve practical chemical problems using a holistic and developmental perspective.