Citation: Yaqin Zheng, Lian Zhuo, Meng Li, Chunying Rong. Enhancing Understanding of the Electronic Effect of Substituents on Benzene Rings Using Quantum Chemistry Calculations[J]. University Chemistry, ;2025, 40(3): 193-198. doi: 10.12461/PKU.DXHX202406119 shu

Enhancing Understanding of the Electronic Effect of Substituents on Benzene Rings Using Quantum Chemistry Calculations

College of Chemistry and Chemical Engineering, Hunan Normal University, Changsha 410081, China

Corresponding author: Chunying Rong, rongchunying@aliyun.com
Received Date: 27 June 2024
Revised Date: 2 September 2024

The electronic effects of substituents on the benzene ring are the dominant factors influencing their directing effects, which are a key topic in fundamental organic chemistry. In this work, we first summarize the theoretical methods for analyzing predicting the substituent directing effects, as discussed in the literature. Quantum chemistry calculations are then employed to investigate the charge distribution and energetic profiles of several benzene derivatives, with complex electronic effects examined. The findings provide a quantitative understanding of the electronic effects of substituents from a quantum chemical perspective. This research aims to stimulate students' interest in computational chemistry and enhance their ability to approach problems from multiple angles, thereby deepening their understanding of the directing effects of substituents.
- Electronic effect,
- Directing effect,
- Electrophilic substitution,
- Electron-withdrawing effect,
- Electron-donating effect,
- Regioselectivity
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