大学化学 >> 2022, Vol. 37 >> Issue (6): 2108007.doi: 10.3866/PKU.DXHX202108007

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单环共轭多烯的结构与芳香性研究

侯秀芳(), 任雨欣, 董文卓   

  • 收稿日期:2021-08-05 录用日期:2021-09-13 发布日期:2021-10-26
  • 通讯作者: 侯秀芳 E-mail:houxf1977@126.com
  • 作者简介:侯秀芳, Email: houxf1977@126.com
  • 基金资助:
    大学生创新创业训练计划项目(S202010719126);大学生创新创业训练计划项目(S202110719102);延安大学研究生教改研究项目(YDYJG2020006)

Structure and Aromaticity of Monocyclic Conjugated Polyenes

Xiufang Hou(), Yuxin Ren, Wenzhuo Dong   

  • Received:2021-08-05 Accepted:2021-09-13 Published:2021-10-26
  • Contact: Xiufang Hou E-mail:houxf1977@126.com

摘要:

基于先进的量化计算软件Gaussian和波函数分析软件Multiwfn,研究结构化学课程中七种单环共轭多烯和环碳18的结构,形成“有图有真相”的立体直观的分子空间结构,形象化展示了各个分子的几何结构、分子尺寸、静电势、芳香性等。将课本知识与先进的量化软件结合起来,在量子化学层次上拓展有关芳香性的认识,引导学生加深对课本知识的理解,同时开拓学生的视野和知识层次。

关键词: 单环共轭多烯, 休克尔分子轨道法, 芳香性

Abstract:

Based on advanced quantum calculations software, Gaussian, and wavefunction analysis software, Multiwfn, the structures of seven monocyclic conjugated polyenes in the structural chemistry course and cyclic carbon 18 were studied, and a three-dimensional and intuitive molecular space structure of "picture is truth" was developed. The geometric structure, molecular size, electrostatic potential, and aromaticity of each molecule were visualized. This paper is intended to combine textbook knowledge with advanced quantum chemistry software to expand the understanding of aromaticity at the level of quantum chemistry, thereby helping students further deepen their understanding of textbook knowledge and widen their perspective and knowledge.

Key words: Monocyclic conjugated polyene, Hückel molecular orbital method, Aromaticity

MSC2000: 

  • G64