基于计算化学的可视化教学:手性及立体异构现象  

Computational Chemistry-Based Visualization Teaching:Chirality and Stereoisomerism

作　　者：朱荣秀[1] 郭今心[1] 刘希功 刘磊[1] 张冬菊[1] ZHU Rong-Xiu;GUO Jin-Xin;LIU Xi-Gong;LIU Lei;ZHANG Dong-Jv(School of Chemistry and Chemical Engineering,Shandong University,Jinan 250100,China)

机构地区：[1]山东大学化学与化工学院,山东济南250100

出　　处：《化学教育(中英文)》2025年第2期112-116,共5页Chinese Journal of Chemical Education

基　　金：山东省自然科学基金(ZR2023MB072);山东省高等教育本科教学改革研究项目(Z2022169);山东大学教育教学改革研究项目(2023Y061,2024Z07);山东大学研究生教育教学改革研究项目(XYJG2023043)。

摘　　要：手性和立体异构现象在化学领域扮演着重要角色。为了更好地理解和教授这些概念,利用量子化学计算方法和可视化软件,展示了手性分子的三维结构及其电子圆二色(ECD)谱。通过三维结构,学生们可以直观地观察、比较和判断不同立体异构体的构型。通过计算分子的激发态,模拟手性分子的电子圆二色(ECD)谱,能够帮助学生更深入地理解手性、立体异构现象等概念,以及对映体的性质。展现了计算化学的可视化教学在手性分子领域的应用潜力,这不仅有助于加强学生对立体化学知识的理解和掌握,还能够培养他们的创新思维,并激发他们对科学探索的兴趣。Chirality and stereoisomerism are important concepts in the field of chemistry.To teach these concepts,computational studies combined with visualization software were em-ployed to a series of chiral molecules and their stereoisomers.This enables students to visually observe and compare configurations of different stereoisomers,fostering a deeper comprehen-sion.Additionally,we simulated electron circular dichroism(ECD)spectra of chiral molecules by calculating excited states,further enhancing students'understanding of enantiomers.This paper showcases the potential application of visual teaching of computational chemistry within chiral molecular field.Not only does it bolster students'grasp of stereochemistry,but it also nurtures scientific thinking and ignites curiosity in scientific exploration.

关 键 词：量子化学计算 手性 立体异构 可视化教学 

分 类 号：G63[文化科学—教育学]