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

doi:10.3866/PKU.DXHX202309074

Abstract

Abstract:

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.

Key words: Computational chemistry, Thermodynamic control, Kinetic control, Diels-Alder reaction

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.

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References 15

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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

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