Citation: Yiying Yang, Dongju Zhang. 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[J]. University Chemistry, ;2024, 39(3): 327-335. doi: 10.3866/PKU.DXHX202309074 shu

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

Yiying Yang ,
Dongju Zhang ^,

School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, China

Corresponding author: Dongju Zhang, zhangdj@sdu.edu.cn
Received Date: 20 September 2023

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.
- Computational chemistry,
- Thermodynamic control,
- Kinetic control,
- Diels-Alder reaction
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