Application of Computational Chemistry in the Teaching of UV-Vis Absorption Spectroscopy
YOU Zi-Han1, LI Yu-Nan1, YAO Qi-Chen1, YANG Qian1, CAI Kai-Cong2,3, ZHENG Xuan1**
1. College of Chemistry, Chemical Engineering and Environment, Minnan Normal University, Zhangzhou 363000, China; 2. College of Chemistry and Materials, Fujian Normal University, Fuzhou 360007, China; 3. Fujian Key Laboratory of Theoretical and Computational Chemistry, Xiamen University, Xiamen 361005, China
Abstract 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.
YOU Zi-Han, LI Yu-Nan, YAO Qi-Chen, YANG Qian, CAI Kai-Cong, ZHENG Xuan. Application of Computational Chemistry in the Teaching of UV-Vis Absorption Spectroscopy[J]. Chinese Journal of Chemical Education, 2023, 44(4): 89-98.
