大学化学 >> 2023, Vol. 38 >> Issue (12): 235-241.doi: 10.3866/PKU.DXHX202304074

化学实验 上一篇    下一篇

酚酞指示剂变色原理的计算化学实验研究

贾智慧(), 邢惠萍, 李玉虎   

  • 收稿日期:2023-04-21 录用日期:2023-06-27 发布日期:2023-08-08
  • 通讯作者: 贾智慧 E-mail:jzh1988@snnu.edu.cn
  • 基金资助:
    国家自然科学基金(22002080)

Computational Chemical Experiments on the Discoloration Principle of Phenolphthalein Indicator

Zhihui Jia(), Huiping Xing, Yuhu Li   

  • Received:2023-04-21 Accepted:2023-06-27 Published:2023-08-08
  • Contact: Zhihui Jia E-mail:jzh1988@snnu.edu.cn

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摘要：

针对无机化学课程中最基础的酚酞变色反应，设计了一个面向化学专业大三年级本科生结构化学课程的计算化学实验。应用高斯程序研究酚酞变色反应历程，通过变色前后紫外-可见吸收光谱变化的宏观现象，引导学生从多个微观角度理解酚酞变色反应机理，进行分组知识拓展训练，形成“课堂-微课题-翻转课堂”的科创培育模式。

关键词: 酚酞指示剂, 紫外-可见吸收光谱, 几何结构, 自然布居分析电荷, 自然键轨道

Abstract:

This study presents a computational chemistry experiment designed for junior undergraduates majoring in chemistry in the structural chemistry course, focusing on the discoloration principle of phenolphthalein indicator. The experiment serves as a fundamental investigation into discoloration reactions in the inorganic chemistry course. By employing the Gaussian program, the discoloration processes of phenolphthalein are explored. Through the analysis of macroscopic phenomena, such as changes in UV-Vis absorption spectra before and after discoloration, students gain insights into the mechanism of phenolphthalein discoloration from various microscopic perspectives. Additionally, the "class-micro-topic-flipped classroom" approach is employed to foster scientific innovation by incorporating knowledge extension training.

Key words: Phenolphthalein indicator, UV-Vis absorption spectrum, Geometric structure, Natural population analysis (NPA) charge, Natural bond orbital (NBO)