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Citation: Jinghan Xu, Yang Wang, Donghui Wei. Drawing Cross-Sectional Contour Maps of π Molecular Orbitals[J]. University Chemistry, ;2025, 40(3): 23-29. doi: 10.12461/PKU.DXHX202403023 shu

Drawing Cross-Sectional Contour Maps of π Molecular Orbitals

Jinghan Xu ¹ ,
Yang Wang ^2,, ,
Donghui Wei ^1,,

1.
College of Chemistry, Zhengzhou University, Zhengzhou 450001, China;
2.
Department of Material and Chemical Engineering, Zhengzhou University of Light Industry, Zhengzhou 450002, China

Corresponding author: Yang Wang, Donghui Wei,
Received Date: 5 March 2024
Revised Date: 6 May 2024

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.
- HMO method,
- Molecular orbitals,
- Excel,
- Cross-sectional contour maps
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