基于偶氮苯顺反异构化的研究型计算化学实验教学探索  

Teaching exploration on research-oriented computational chemistry experiment based on cis-trans isomerization of azobenzene

作　　者：陈国博[1] 姜晓辉[1] 夏树伟[1] CHEN Guobo;JIANG Xiaohui;XIA Shuwei(College of Chemistry and Chemical Engineering,Ocean University of China,Qingdao 266100,China)

机构地区：[1]中国海洋大学化学化工学院,山东青岛266100

出　　处：《实验技术与管理》2022年第12期148-152,共5页Experimental Technology and Management

基　　金：中国海洋大学本科教育教学研究项目(2021JY021,2022JY022);山东化学教指委教学改革研究重点项目(SDHX-ZD-2022-3);中央高校基本科研业务费专项基金项目(202051016)。

摘　　要：该文将量子化学计算与有机化学实验相结合,对偶氮苯顺反异构化研究型实验教学进行了探索。采用DMol3软件构建了分子模型并计算了偶极矩和热力学性质,探讨了异构化过程的反应路径和活化能等动力学性质,拓展了可见光驱动的偶氮苯类分子设计,为有机化学前沿知识融入本科教学探索了新途径。该实验使学生对立体化学顺反异构化相关理论有了更好的理解,同时大大提高了科研素养和学习兴趣。In this paper, a research-oriented experiment was designed to explore the isomerization of azobenzene by quantum chemical computations. The DMol3 package was used to construct molecular models, with the dipole moment and thermodynamic properties being estimated. The reaction path and activation energy of cis-trans isomerization process were discussed. The molecular design of visible-light-driven azobenzene has been developed,opening new paths for integration of frontier chemistry into undergraduate education. This strategy enables students to have a better understanding of the theories related to cis–trans isomerization of stereochemical, striving to foster their scientific research literacy and learning interest.

关 键 词：有机化学实验 量子化学计算 偶氮苯 学科交叉 

分 类 号：O625.65[理学—有机化学] G642.0[理学—化学]