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  

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

作　　者：樊玲[1] 庞美丽[1] 张业云 王彦美[1] 尚贞锋[1] Ling Fan;Meili Pang;Yeyun Zhang;Yanmei Wang;Zhenfeng Shang(National Demonstration Center for Experimental Chemistry Education,College of Chemistry,Nankai University,Tianjin 300071,China)

机构地区：[1]南开大学化学学院,化学国家级实验教学示范中心,天津300071

出　　处：《大学化学》2024年第4期133-139,共7页University Chemistry

摘　　要：蒽与马来酸酐的Diels-Alder反应是基础有机化学实验课程中普遍开展的一个经典实验。本文推荐蒽与马来酸酐Diels-Alder反应的计算化学实验,该实验采用Gaussian 16程序中的密度泛函方法对蒽和马来酸酐Diels-Alder反应的反应机理进行了研究。旨在通过本实验激发学生对有机化学和计算化学的兴趣,加深学生对化学学科的理解,提升学生在科研工作中学以致用的能力。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.

关 键 词：计算化学实验 有机实验 Gaussian软件 反应机理 

分 类 号：G64[文化科学—高等教育学] O6[文化科学—教育学]