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
樊玲 1庞美丽 1张业云 1王彦美 1尚贞锋1
作者信息
- 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
- 折叠
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.
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.
关键词
计算化学实验/有机实验/Gaussian软件/反应机理Key words
Computational chemistry experiment/Organic experiment/Gaussian software/Reaction mechanism引用本文复制引用
出版年
2024
国家科技期刊平台
NSTL
万方数据