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Citation: Ying Ma, Heng Zhang. Molecular simulation study on the color-changing mechanism of phenolphthalein indicator[J]. University Chemistry, ;2026, 41(6): 335-342. doi: 10.12461/PKU.DXHX202504074 shu

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

Ying Ma ,
Heng Zhang ^,

School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, Shandong Province, China

Corresponding author: Heng Zhang, zhangheng@sdu.edu.cn
Received Date: 28 April 2025
Revised Date: 13 June 2025

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.
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