芳香烃章节教学中若干问题的计算与探讨

doi:10.3866/PKU.DXHX201910046

Abstract

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:

Wenfeng Wang, Yaofeng Yuan, Zhimin Lin. Calculation and Discussion of Some Questions in the Teaching of Aromatic Hydrocarbon Chapter[J].University Chemistry, 2020, 35(7): 171-178.

Figures/Tables 9

References 10

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

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