利用计算化学方法从HOMO轨道能量判断路易斯碱的强弱  

Using Computational Chemistry to Compare the Strength of Lewis Bases from HOMO Orbital Energy

作　　者：陈欣宇 李子昊 董立坤 蒋燮阳 张书宇 CHEN Xin-Yu;LI Zi-Hao;DONG Li-Kun;JIANG Xie-Yang;ZHANG Shu-Yu(School of Chemistry and Chemical Engineering,Shanghai Jiao Tong University,Shanghai 200240,China)

机构地区：[1]上海交通大学化学化工学院,上海200240

出　　处：《化学教育（中英文）》2024年第14期29-35,共7页Chinese Journal of Chemical Education

基　　金：上海交通大学教学发展基金(CTLD 22J0077)。

摘　　要：以经典路易斯酸碱性比较问题为切入点,以羰基化合物为实例,从原理上探讨了一种通过计算分子HOMO轨道能量判断路易斯酸碱性的方法,帮助学生比较和分析路易斯碱的相对碱性大小,并对学生表现进行了有效评估。旨在通过此过程引导本科生借助现代化研究分析方法主动思考和加深对化学基础概念的理解,进而激发学生的学习兴趣。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.

关 键 词：有机化学 羰基化合物 计算化学 相对碱性 HOMO轨道的能量 

分 类 号：O646.14-4[理学—物理化学] G642[理学—化学]