蒽与马来酸酐Diels-Alder反应的量化计算研究——介绍一个计算化学实验

doi:10.3866/PKU.DXHX202309024

Abstract

Abstract: The Diels-Alder reaction between anthracene and maleic anhydride is a classic experiment commonly performed in introductory organic chemistry courses. This article recommends a computational chemistry experiment for the Diels-Alder reaction between anthracene and maleic anhydride, utilizing density functional methods in the Gaussian 16 program to investigate the reaction mechanism. The aim of this experiment is to stimulate students’ interest in organic chemistry and computational chemistry, deepen their understanding of the chemical discipline, and enhance their ability to apply knowledge in scientific research.

Key words: Computational chemistry experiment, Organic experiment, Gaussian software, Reaction mechanism

Ling Fan, Meili Pang, Yeyun Zhang, Yanmei Wang, Zhenfeng Shang. Quantum Chemistry Calculation Research on the Diels-Alder Reaction of Anthracene and Maleic Anhydride: Introduction to a Computational Chemistry Experiment[J].University Chemistry, 2024, 39(4): 133-139.

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Quantum Chemistry Calculation Research on the Diels-Alder Reaction of Anthracene and Maleic Anhydride: Introduction to a Computational Chemistry Experiment

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