大学化学 >> 2020, Vol. 35 >> Issue (7): 171-178.doi: 10.3866/PKU.DXHX201910046

所属专题： 有机化学课程与实验教学

师生笔谈 上一篇    下一篇

芳香烃章节教学中若干问题的计算与探讨

王文峰(), 袁耀锋, 林智敏   

  • 收稿日期:2019-10-23 录用日期:2020-02-19 发布日期:2020-03-10
  • 通讯作者: 王文峰 E-mail:wangwf@fzu.edu.cn
  • 基金资助:
    福建省自然科学基金资助(2017J01578);福州大学一流学科建设项目

Calculation and Discussion of Some Questions in the Teaching of Aromatic Hydrocarbon Chapter

Wenfeng Wang(), Yaofeng Yuan, Zhimin Lin   

  • Received:2019-10-23 Accepted:2020-02-19 Published:2020-03-10
  • Contact: Wenfeng Wang E-mail:wangwf@fzu.edu.cn

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摘要：

采用6-311G（d）/B3LYP计算方法，通过对多个有机物和中间体的分子结构和能量的计算，探讨了如下问题：（1）Birch还原的区域选择性问题；（2）氯甲基的电子效应问题；（3）反芳香性对有机物结构影响问题；（4）多环化合物局部芳香性问题。这些计算与探讨丰富了有机化学教学内容，有利于大学生对芳香烃章节的学习。

关键词: 芳香烃, 计算化学, 分子结构, 教学内容

Abstract:

By means of calculation on the molecular structures and energies of some organic compounds and intermediates based on 6-311G(d)/B3LYP method, the following questions have been discussed:(1) regioselectivity of Birch reduction; (2) electronic effect of chloromethyl; (3) effect of antiaromaticity on structures of organic compounds; (4) local aromaticity of polycyclic compounds. These calculations and discussions enrich the teaching content of organic chemistry course and are useful for college students to study aromatic hydrocarbon.

Key words: Aromatic hydrocarbon, Computational chemistry, Molecular structure, Teaching content