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—

引用本文: 杨一莹, 张冬菊. 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[J]. 大学化学, 2024, 39(3): 327-335. doi: 10.3866/PKU.DXHX202309074 shu

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

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

杨一莹 ,
张冬菊 ^,

山东大学化学与化工学院, 济南 250100

通讯作者: 张冬菊,Email:zhangdj@sdu.edu.cn

基金项目:
国家自然科学基金(22003032,22273051)；山东省自然科学基金青年基金项目(ZR2020QB077)；山东省本科教学改革研究项目(Z2022169)；山东大学教育教学改革研究项目(2022Y072)；山东大学研究生精品课程项目(量子化学)

摘要: 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。

关键词:

English

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

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:

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沈阳化工大学材料科学与工程学院沈阳 110142

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

通讯作者: 张冬菊,Email:zhangdj@sdu.edu.cn

English

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

Corresponding author: Dongju Zhang, zhangdj@sdu.edu.cn

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

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

通讯作者: 张冬菊,Email:zhangdj@sdu.edu.cn

English

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

Corresponding author: Dongju Zhang, zhangdj@sdu.edu.cn

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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