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Plotting pseudo-3D projection of π orbitals for planar conjugated molecules

Jinghan Xu, Xiaofei Shi, Wenjing Zhang, Donghui Wei   

  1. College of Chemistry, Zhengzhou University, Zhengzhou 450001, Henan Province, China
  • Received:2026-03-13 Accepted:2026-05-07
  • Contact: Donghui Wei, Wenjing Zhang E-mail:donghuiwei@zzu.edu.cn ; zhangwj@zzu.edu.cn

Abstract: Building upon our previous work, we present an Excel-based method for generating pseudo-3D projections of π orbitals for planar conjugated molecules. Unlike previously reported dimension-reduction approaches using contour maps, our two-dimensional projection method achieves a pseudo-3D visualization of delocalized π orbitals, enabling more intuitive representation of microscopic features including orbital shapes and nodal planes. This user-friendly technique requires no specialized software installation and demonstrates high potential for broad implementation. The incorporated formula derivation and graphical plotting processes facilitate students’ mathematical comprehension of fundamental concepts such as the Linear Combination of Atomic Orbitals to Molecular Orbitals (LCAO-MO) method while enhancing their data-visualization skills.

Key words: Planar conjugated molecules, π Molecular orbital, Excel, Dimensionality reduction projection, Pseudo-3D projections