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  

Applying Electron Spin Density Visualization to Teaching Free Radical Related Reaction in Environmental Chemistry Course

作　　者：洪冉 徐绘[1] 张庆云 陈张浩 吕占傲 张宗瑞 宋珍霞[1] 杨晓凡[1] 唐海[1] 徐大勇[1] 谷成[2,3] Ran Hong;Hui Xu;Qingyun Zhang;Zhanghao Chen;Zhanao Lü;Zongrui Zhang;Zhenxia Song;Xiaofan Yang;Hai Tang;Dayong Xu;Cheng Gu(School of Chemical and Environmental Engineering,Anhui Polytechnic University,Wuhu 241000,Anhui Province,China;School of Environment,Nanjing University,Nanjing 210023,China;State Key Laboratory of Pollution Control and Resource Reuse,Nanjing University,Nanjing 210023,China.)

机构地区：[1]安徽工程大学化学与环境工程学院,安徽芜湖241000 [2]南京大学环境学院,南京210023 [3]南京大学污染控制与资源化研究国家重点实验室,南京210023

出　　处：《大学化学》2022年第4期150-156,共7页University Chemistry

基　　金：安徽工程大学科研启动基金项目(2019YQQ014);安徽工程大学校级科研项目(Xjky2020085);安徽工程大学省级大学生创新创业项目(202110363069,S202010363249);安徽工程大学大学生科研项目(2021DZ21);安徽工程大学教学研究项目(依托)(2019jyxm66);污染与资源化国家重点实验室开放基金(PCRRF20012)。

摘　　要：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。The free radical reaction is a key point and a challenge in the environmental chemistry course.To achieve a good teaching effect,this study uses quantum chemical calculation combined with three-dimensional visualization graphics to demonstrate the single-electron process in free radical reaction by“spin density”index.We optimize and adjust the content and the form of teaching according to the specific status of students and teachers.Firstly,the electronic structure of hydroxyl radical was analyzed by molecular orbital theory,and the concepts of spin density,single electron and semi-filled orbital were clarified.Secondly,the classical free radical reaction was tracked by visualizing the spin density.Finally,a relationship between spin density and electrostatic potential was established to deepen the understanding of environmental free radical processes.Integrating organic chemistry with modern chemical theory endows the environmental free radical reaction with deeper connotation,provides more“handles”for research or operation,improves students’interest in learning,harmonizes the relationship between teachers and students,and achieves the expected teaching objectives.

关 键 词：电子自旋密度 自由基反应 羟基自由基 静电势 环境污染物 迁移转化 

分 类 号：G64[文化科学—高等教育学] O6[文化科学—教育学]