Application of Computational Chemistry in the Teaching of the Regioselectivity Mechanism of DA Reaction
ZHENG Xuan1**, CHEN Wen-Pei1, LIN Ru-Xin1, WANG Pei-Qi1, LIU Xin-Yu1, HUANG Qin-Yue1, YOU Xiu-Yan1, GONG Ru-Yan1, CAI Kai-Cong2,3
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, with the help of computational chemistry and analytical methods, a practical teaching scheme for revealing the regioselectivity mechanism of the DA reaction between 2-methyl-1,3-butadiene and acrylic acid was designed based on the frontier molecular orbital and transition state theories. In this scheme, a series of computational chemistry experimental operations and analyses were conducted for students to obtain intuitive dynamic images and quantitative data. These images and data can be used as a basis to vividly describe the regioselectivity mechanism and dynamic structural change process of DA reaction. Thus, performing this teaching scheme should be helpful for students to strengthen their perceptual knowledge and understanding of related theories, and develop the core literacy of evidence reasoning and model cognition, so as to achieve the purpose of scientific research feeding back teaching.
ZHENG Xuan, CHEN Wen-Pei, LIN Ru-Xin, WANG Pei-Qi, LIU Xin-Yu, HUANG Qin-Yue, YOU Xiu-Yan, GONG Ru-Yan, CAI Kai-Cong. Application of Computational Chemistry in the Teaching of the Regioselectivity Mechanism of DA Reaction[J]. Chinese Journal of Chemical Education, 2023, 44(16): 107-116.
