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Citation: 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. doi: 10.3866/PKU.DXHX202309024 shu

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

National Demonstration Center for Experimental Chemistry Education, College of Chemistry, Nankai University, Tianjin 300071, China

Received Date: 5 September 2023
Revised Date: 14 November 2023

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.
- Computational chemistry experiment,
- Organic experiment,
- Gaussian software,
- Reaction mechanism
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