大学化学 >> 2023, Vol. 38 >> Issue (9): 179-187.doi: 10.3866/PKU.DXHX202210105

化学实验 上一篇    下一篇

乙醇分子内及分子间脱水反应机理的计算化学实验研究

聂小娃(), 杨文超, 郭新闻   

  • 收稿日期:2022-10-31 录用日期:2022-12-09 发布日期:2023-09-21
  • 通讯作者: 聂小娃 E-mail:niexiaowa@dlut.edu.cn
  • 基金资助:
    大连理工大学教育教学改革项目(YB2022024)

A Computational Chemistry Experiment on the Reaction Mechanisms of Intra- and Intermolecular Ethanol Dehydration

Xiaowa Nie(), Wenchao Yang, Xinwen Guo   

  • Received:2022-10-31 Accepted:2022-12-09 Published:2023-09-21
  • Contact: Xiaowa Nie E-mail:niexiaowa@dlut.edu.cn

RichHTML

63

PDF

1944

赞

摘要：

介绍了一个面向大三下或大四上本科生的计算化学探索性实验。通过研究乙醇分子内及分子间脱水反应机理，从分子水平理解醇脱水反应过程中酸催化剂的作用机制和反应的能量路径。通过本实验，使学生初步掌握量子化学计算通用软件高斯(Gaussian)的使用方法，掌握结构优化、频率计算、过渡态搜索等基本计算操作，并学会采用量子化学计算手段来研究化学反应的基本过程，为将来科研工作打下重要基础。

关键词: 计算化学实验, 反应机理, 催化剂, 能量路径

Abstract:

We introduce an exploratory computational chemistry experiment for senior undergraduate students. By studying the reaction mechanisms of intra- and intermolecular ethanol dehydration, students can understand the role of acid catalysts in alcohol dehydration reactions and the energy pathways at the molecular level. Through this experiment, students can develop expertise in Gaussian and GaussView, which are the general computing software of computational chemistry. Moreover, students can independently conduct structural optimization, frequency calculations, transition state searches, and other basic calculation operations. This experiment enables students to apply quantum chemical calculation methods when studying the general processes of different chemical reactions, thereby laying an important foundation for their future research.

Key words: Computational chemistry experiment, Reaction mechanism, Catalyst, Energy pathway