大学化学 >> 2026, Vol. 41 >> Issue (6): 335-342.doi: 10.12461/PKU.DXHX202504074

化学实验 上一篇    

酚酞指示剂变色机理的分子模拟研究

马莹, 张恒   

  1. 山东大学化学与化工学院, 山东 济南 250100
  • 收稿日期:2025-04-28 录用日期:2025-06-13 发布日期:2026-06-18
  • 通讯作者: 张恒 E-mail:zhangheng@sdu.edu.cn Heng Zhang
  • 基金资助:
    山东省本科教学改革研究项目(Z2024043, M2024007)；山东大学本科教育教学改革研究项目(2024Y119)；山东大学实验室建设与管理研究项目(sy20232204)

Molecular simulation study on the color-changing mechanism of phenolphthalein indicator

Ying Ma, Heng Zhang   

  1. School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, Shandong Province, China
  • Received:2025-04-28 Accepted:2025-06-13 Published:2026-06-18
  • Contact: Heng Zhang E-mail:zhangheng@sdu.edu.cn

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摘要： 我们设计了一个以酚酞变色机理为背景的分子模拟实验项目，实验内容涵盖分子模型构建、结构优化、前线轨道分析和光谱计算，使学生能够从电子结构层面深入理解pH诱导的酚酞分子结构变化与颜色变化的内在关联。作为酸碱滴定实验的延伸拓展，本项目通过可视化分子模型将酚酞分子颜色的变化具象化，有效促进了学生对酸碱指示剂作用原理的深层次理解。

关键词: 量子化学计算, 无机及分析化学实验, 酚酞变色机理, 酸碱滴定

Abstract: We developed a molecular simulation experiment focusing on the color-changing mechanism of phenolphthalein. The project incorporates molecular model construction, structural optimization, frontier orbital analysis, and spectral calculations, allowing students to explore the electronic-level correlation between pH-induced molecular structural changes and corresponding color variations. Serving as an extension to conventional acid-base titration experiments, this approach employs molecular visualization to demonstrate phenolphthalein's color transition, thereby facilitating students’ fundamental understanding of acid-base indicator mechanisms.

Key words: Quantum chemical calculation, Inorganic and analytical chemistry experiment, Color-changing mechanism of phenolphthalein, Acid-base titration