【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。更多还原

【Abstract】 Chirality and stereoisomerism are important concepts in the field of chemistry.To teach these concepts, computational studies combined with visualization software were employed to a series of chiral molecules and their stereoisomers.This enables students to visually observe and compare configurations of different stereoisomers, fostering a deeper comprehension.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.更多还原