University Chemistry ›› 2020, Vol. 35 ›› Issue (7): 171-178.doi: 10.3866/PKU.DXHX201910046

Special Issue: 有机化学课程与实验教学

• Between Teacher and Student • Previous Articles     Next Articles

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

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

MSC2000: 

  • G64