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Citation: Ran Hong, Hui Xu, Qingyun Zhang, Zhanghao Chen, Zhanao Lü, Zongrui Zhang, Zhenxia Song, Xiaofan Yang, Hai Tang, Dayong Xu, Cheng Gu. 电子自旋密度可视化在环境化学涉自由基反应教学中的应用[J]. University Chemistry, ;2022, 37(4): 211003. doi: 10.3866/PKU.DXHX202110037 shu

电子自旋密度可视化在环境化学涉自由基反应教学中的应用

Ran Hong ^1,3 ,
Hui Xu ¹ ,
Qingyun Zhang ¹ ,
Zhanghao Chen ² ,
Zhanao Lü ¹ ,
Zongrui Zhang ¹ ,
Zhenxia Song ¹ ,
Xiaofan Yang ¹ ,
Hai Tang ¹ ,
Dayong Xu ¹ ,
Cheng Gu ^2,3,,

1.
School of Chemical and Environmental Engineering, Anhui Polytechnic University, Wuhu 241000, Anhui Province, China;
2.
School of Environment, Nanjing University, Nanjing 210023, China;
3.
State Key Laboratory of Pollution Control and Resource Reuse, Nanjing University, Nanjing 210023, China

Corresponding author: Cheng Gu, chenggu@nju.edu.cn
Received Date: 14 October 2021

自由基反应是环境化学教学过程中的重点和难点。为了达到良好的教学效果，本研究以量化计算结合三维可视化的图形手段，使用“自旋密度”对自由基反应中的单电子过程进行了教学展示，结合具体教情学情进行课堂教学内容和形式的优化调整。首先，通过分子轨道理论对羟基自由基的电子结构进行分析，明确自旋密度、单电子、半充满轨道等概念；其次，通过对自旋密度可视化，对经典自由基反应进行追踪；最后，建立自旋密度与静电势之间的呼应或互补的关系，加深对环境自由基过程的理解。这种与现代化学理论的有机融合，赋予了环境自由基反应更深刻的内涵，提供了更多可供研究或操作的“手柄”，提高了学生的学习兴趣，融洽了师生关系，实现了预期教学目标。
- Electron spin density,
- Free radical reaction,
- Hydroxyl radical,
- Electrostatic potential,
- Environmental pollutants,
- Migration and transformation
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