大学化学 >> 2024, Vol. 39 >> Issue (3): 395-400.doi: 10.3866/PKU.DXHX202309018

自学之友 上一篇    

量化计算揭示出实验现象背后的细节

黄倩, 李照薇, 赵佳宁, 于奡()   

  • 收稿日期:2023-09-05 录用日期:2023-11-08 发布日期:2023-11-28
  • 通讯作者: 于奡 E-mail:esr@nankai.edu.cn
  • 基金资助:
    国家自然科学基金面上项目(22076084)

Quantum Chemical Calculations Reveal the Details Below the Experimental Phenomenon

Qian Huang, Zhaowei Li, Jianing Zhao, Ao Yu()   

  • Received:2023-09-05 Accepted:2023-11-08 Published:2023-11-28
  • Contact: Ao Yu E-mail:esr@nankai.edu.cn

摘要:

化学已不再是纯粹的实验科学,理论计算与化学实验可以从不同角度对化合物性能及化学变化过程进行研究,成为化学研究的一个重要分支。本文通过一例具体的苯胺CO2功能化还原反应机理的计算研究,介绍了量化计算的基本方法和过程,通过对计算结果的分析,揭示了实验过程中很容易被忽视或者根本就发现不了的反应细节。

关键词: 计算化学, 密度泛函理论计算, CO2功能化还原, 反应机理

Abstract:

Chemistry is no longer a pure experimental science. Theoretical calculations and chemical experiments can be used to study the properties of compounds and chemical reactions from different perspectives. Now, calculation is an important branch of chemical research. In this manuscript, through a specific calculation study on the mechanism of CO2 functionalization reduction reaction of aniline, the basic methods and processes of quantum calculation are introduced and some reaction details that are easily overlooked or cannot be discovered during the experimental process are discovered by analyzing the calculation results.

Key words: Computational chemistry, DFT calculation, CO2 functionalized reduction, Reaction mechanism