大学化学2025，Vol.40Issue(3)：23-29,7.DOI:10.12461/PKU.DXHX202403023
绘制π分子轨道的切面等值线图
Drawing Cross-Sectional Contour Maps of π Molecular Orbitals
摘要
Abstract
This experiment aims to train undergraduate students to use Excel to generate cross-sectional contour maps of π molecular orbitals through the Hückel molecular orbital(HMO)method.These maps can intuitively display the π electron distribution and properties of simple conjugate systems,such as butadiene and benzene.The contour maps generated from this experiment can be used to address specific chemical problems and summarize chemical principles,such as the relationship between the number of nodal surfaces and energy levels of π orbitals,and determining the stereoselectivity of electrocyclization reactions.By combining quantum chemical calculations with molecular structural property predictions,this experiment helps undergraduate students master the application of molecular orbital theory and is easy to promote.关键词
HMO方法/分子轨道/Excel/切面等值线图Key words
HMO method/Molecular orbitals/Excel/Cross-sectional contour maps分类
教育学引用本文复制引用
徐菁涵,汪洋,魏东辉..绘制π分子轨道的切面等值线图[J].大学化学,2025,40(3):23-29,7.基金项目
郑州大学大学生创新创业训练计划项目(2023CXCY286) （2023CXCY286）
国家自然科学基金面上项目(21773214) （21773214）
国家自然科学基金青年基金项目(21903072) （21903072）
河南省自然科学基金优秀青年科学基金项目(212300410083) （212300410083）
河南省高等学校青年骨干教师培养计划(2020GGJS016) （2020GGJS016）
