前线轨道理论在结构化学课程教学中的实践  

Practice on Frontier Molecular Orbital Theory in Structural Chemical Course Teaching

作　　者：关丽丽 蔡颖[1] 胡锋[1] 宋金玲[1] 辛国祥 GUAN Li-li;CAI Ying;HU Feng;SONG Jin-ling;XIN Guo-xiang(School of Materials and Metallurgy,Inner Mongolia University of Science and Technology,Inner Mongolia Baotou 014010,China)

机构地区：[1]内蒙古科技大学材料与冶金学院,内蒙古包头014010

出　　处：《广州化工》2022年第8期231-232,235,共3页GuangZhou Chemical Industry

基　　金：内蒙古科技大学教育教学改革项目(No:JY2019001)。

摘　　要：结构化学是化学专业的基础课之一,课程具有较强的理论性和抽象性,尤其是针对分子轨道理论的教学存在很大的难度。本文介绍了使用Multiwfn量子化学波函数分析程序绘制分子的最高占据轨道及最低空轨道,把分子轨道波函数转化为形象的图形,并从前线轨道的对称性上分析双分子反应的动力学规律,便于学生更好的理解和掌握前线轨道理论。Structural Chemistry is one of the basic courses of Chemistry major. This course is characterized by a strong theoretical property and abstract nature. It is very difficult to teach the molecular orbital theory. The highest occupied molecular orbital and lowest unoccupied molecular orbital were drew through Multiwfn quantum chemical wave function analysis program. The molecular orbital wave function was transformed into a graph. The kinetic law of bi-molecular reaction was analyzed from the symmetry of the orbital. In this way, students can better understand and grasp the frontier molecular orbital theory.

关 键 词：结构化学 前线轨道理论 Multiwfn 分子轨道可视化 HOMO-LUMO 

分 类 号：G642[文化科学—高等教育学]