理论与计算化学在傅-克烷基化反应教学中的应用

doi:10.12461/PKU.DXHX202410008

Abstract

Abstract: The Friedel-Crafts alkylation is one of the most representative reaction in organic chemistry courses focusing on the aromatic electrophilic substitution. However, the descriptions of the Friedel-Crafts alkylation often lack quantitative and visual information in traditional textbooks, making it challenging for students to deeply understand the reaction mechanism. On the basis of this, we have designed a practical teaching scheme in the use of quantum chemical calculations. The students will gain the quantitative data and intuitive structure pictures and analyze the thermodynamic and kinetic of the reaction by carrying out the theoretical calculations. The close collaboration of computational chemistry and organic chemistry will not only deepen students’ understanding of basic concepts and theories in organic chemistry, but also broaden their knowledge and promote their innovations. Furthermore, they will understand the methods of solving complex organic chemistry problems using computational chemistry.

Key words: Friedel-Crafts alkylation, Electrophilic aromatic substitution, Benzene, Quantum chemical calculations

Xuefei Zhao, Xuhong Hu, Zhenhua Jia. Application of Theoretical and Computational Chemistry in Teaching of Friedel-Crafts Alkylation[J].University Chemistry, 2025, 40(8): 360-367.

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Application of Theoretical and Computational Chemistry in Teaching of Friedel-Crafts Alkylation

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