大学化学

上一篇    下一篇

C20的π分子轨道二维投影图绘制

徐菁涵, 张文静, 魏东辉   

  1. 郑州大学化学学院，河南 郑州 450001
  • 收稿日期:2025-11-30 录用日期:2025-12-30
  • 通讯作者: 张文静, 魏东辉 E-mail:donghuiwei@zzu.edu.cn;zhangwj@zzu.edu.cn Wenjing Zhang, Donghui Wei
  • 基金资助:
    河南省自然科学基金杰出青年科学基金项目(252300421039)

Plotting Two-Dimensional Projections of Delocalized π Orbitals of C20

Jinghan Xu, Wenjing Zhang, Donghui Wei   

  1. College of Chemistry, Zhengzhou University, Zhengzhou 450001, Henan Province, China
  • Received:2025-11-30 Accepted:2025-12-30
  • Contact: Wenjing Zhang, Donghui Wei E-mail:donghuiwei@zzu.edu.cn;zhangwj@zzu.edu.cn

PDF

115

赞

摘要： 离域π分子轨道的可视化在教学和科研活动中应用广泛。前期工作中，我们开发了使用Excel程序绘制平面共轭分子π轨道的切面等值线图的方法。本文在此基础上，结合Mollweide投影法，探究了球形共轭分子C20的π分子轨道二维投影图的绘制方法。该方法涉及的公式推导及图形绘制过程有助于学生加深对分子轨道、节面等基本概念的数学理解，提升对分子轨道理论和π电子性质的深刻认知。

关键词: C20, π分子轨道, Excel, Mollweide投影法, 二维投影图

Abstract: The visualization of delocalized π molecular orbitals finds wide applications in both teaching and research. In our previous work, we developed an Excel-based method for generating contour plots of π orbitals in planar conjugated molecules. Building upon this foundation, the present study explores a method for constructing two-dimensional projections of π molecular orbitals in spherical conjugated C20 using Mollweide projection. This approach, involving mathematical derivations and graphical plotting procedures, facilitates students’ deeper mathematical understanding of fundamental concepts such as molecular orbitals and nodal planes, thereby enhancing their comprehension of molecular orbital theory and the electronic properties of π systems.

Key words: C20, π molecular orbital, Excel, Mollweide projection, two-dimensional projections