计算化学在紫外可见吸收光谱教学中的应用  

Application of Computational Chemistry in the Teaching of UV-Vis Absorption Spectroscopy

作　　者：尤梓涵 李玉楠 姚琪琛 杨谦 蔡开聪[2,3] 郑轩 YOU Zi-Han;LI Yu-Nan;YAO Qi-Chen;YANG Qian;CAI Kai-Cong;ZHENG Xuan(College of Chemistry,Chemical Engineering and Environment,Minnan Normal University,Zhangzhou 363000,China;College of Chemistry and Materials,Fujian Normal University,Fuzhou 360007,China;Fujian Key Laboratory of Theoretical and Computational Chemistry,Xiamen University,Xiamen 361005,China)

机构地区：[1]闽南师范大学化学化工与环境学院,福建漳州363000 [2]福建师范大学化学与材料学院,福建福州360007 [3]厦门大学福建省理论与计算化学重点实验室,福建厦门361005

出　　处：《化学教育（中英文）》2023年第4期89-98,共10页Chinese Journal of Chemical Education

基　　金：福建省自然科学基金(2021J05191)。

摘　　要：以L-酪氨酸为案例,结合计算化学手段,设计了采集紫外可见吸收光谱的教学方案,并探讨了计算化学在紫外可见吸收光谱教学中的具体应用。通过对该分子紫外可见光谱的模拟与指认,以及利用多种方法对其不同电子激发过程开展分析,不仅可以有效解释实验光谱吸收峰的来源,还能获取一系列具有教学意义的等值面图形与数据,来帮助学生加强对轨道跃迁类型、电子转移与空穴-电子分布等电子激发特性方面的感性认识,从而使得教学内容既有趣生动,又富有理论深度。In this paper,taking L-tyrosine as an example,a teaching scheme combined with computational chemistry methods for collecting UV-Vis absorption spectra was designed,and the specific application of computational chemistry in the teaching of UV-Vis spectroscopy was also discussed.By simulating and identifying its UV-Vis spectrum,as well as analyzing its different electronic excitation processes,it is not only able to effectively explain the origin of absorption peak in the experimental spectrum,but also obtain a series of isosurface graphs and data with educational significance.These investigations shall be helpful for students to strengthen the perceptual understanding on the type of orbital transition,electron transfer,hole-electron distribution,and other excitation characteristics,so as to improve the interest,vividness,and theoretical depth of teaching content.

关 键 词：L-酪氨酸 计算化学 紫外可见吸收光谱 轨道跃迁 电子转移 空穴-电子分布 

分 类 号：G642[文化科学—高等教育学] O657.32-4[文化科学—教育学] O6-04[理学—分析化学]