Application and Practice of Quantum Chemistry Computing in Organic Chemistry Teaching in University
WANG Yun1, FANG Yong2,3**, XIE Xiao-Xia1, XIA Jia-Liang1, HUI Yong-Hai1
1. College of Chemistry and Chemical Engineering, Lingnan Normal University, Zhanjiang 524048, China;
2. Material Corrosion and Protection Key Laboratory of Sichuan Province, Sichuan University of Science and Engineering,Zigong 643000, China;
3. High Performance Computing Center, Sichuan University of Science and Engineering, Zigong 643000, China
Abstract Quantum chemical computing can accurately and vividly reflect basic chemical problems such as molecular stability and chemical reaction mechanism through systematic theoretical analysis and calculation of specific molecules. In this paper, two examples, including the stability of 1-propyl-4-chlorocyclohexane and the reduction of 4-propylcyclohexanone by sodium borohydride, were employed to demonstrate the application of computational quantum chemistry in university organic chemistry teaching. The application of quantum chemical calculation in college organic chemistry teaching is helpful for students to understand molecular structure and chemical reaction mechanism, enrich the form of classroom teaching, enhance the vividness of classroom teaching, and stimulate students’ interests in learning.
WANG Yun, FANG Yong, XIE Xiao-Xia, XIA Jia-Liang, HUI Yong-Hai. Application and Practice of Quantum Chemistry Computing in Organic Chemistry Teaching in University[J]. Chinese Journal of Chemical Education, 2020, 41(18): 100-105.
