Abstract This paper takes carbonyl compounds as an example to introduce a computational chemistry method that calculates the HOMO orbital energy of molecules, helping students compare and analyze the relative alkalinity of Lewis bases.The researchaims to cultivate students’ critical thinking abilities through this process, guide them to use modern research and analysis methods to predict the relative size of molecular reactivity, understand the mechanisms of organic chemical reactions, and stimulate their interest in learning.
CHEN Xin-Yu, LI Zi-Hao, DONG Li-Kun, JIANG Xie-Yang, ZHANG Shu-Yu. Using Computational Chemistry to Compare the Strength of Lewis Bases from HOMO Orbital Energy[J]. Chinese Journal of Chemical Education, 2024, 45(14): 29-35.
