计算化学与紫外-可见吸收光谱法相结合揭示铬黑T指示剂的显色和变色机理

引用本文: 李翼, 曹兆祥, 刘鹏, 吴霞, 张冬菊. 计算化学与紫外-可见吸收光谱法相结合揭示铬黑T指示剂的显色和变色机理[J]. 大学化学, 2025, 40(3): 132-139. doi: 10.12461/PKU.DXHX202405154 shu

Citation: Yi Li, Zhaoxiang Cao, Peng Liu, Xia Wu, Dongju Zhang. Revealing the Coloration and Color Change Mechanisms of the Eriochrome Black T Indicator through Computational Chemistry and UV-Visible Absorption Spectroscopy[J]. University Chemistry, 2025, 40(3): 132-139. doi: 10.12461/PKU.DXHX202405154 shu

计算化学与紫外-可见吸收光谱法相结合揭示铬黑T指示剂的显色和变色机理

李翼 ^1, ,
曹兆祥 ^1, ,
刘鹏 ^{2,
,} ,
吴霞 ^1, ,
张冬菊 ^{1,
,}

1.
山东大学化学与化工学院, 济南 250000;
2.
曲阜师范大学化学与化工学院, 山东曲阜 273165

通讯作者: 刘鹏,E-mail:liupeng@qfnu.edu.cn; 张冬菊,E-mail:zhangdj@sdu.edu.cn

基金项目:
国家自然科学基金(22273051)；山东省高等教育本科教学改革研究项目(Z2022024,Z2022169)；山东省自然科学基金(ZR2022MB131,ZR2023MB072)；山东大学教育教学改革研究项目(2024Z07,2023Y061,2023Y103)；山东大学实验室建设与管理研究项目(20232201)

摘要: 铬黑T是一种常见的金属离子指示剂，其颜色随溶液pH值不同而变化，且与其金属离子络合物颜色有明显差异，可有效指示反应终点，在分析化学领域有广泛应用。本文用计算化学方法研究了铬黑T及其典型金属离子(Mg²⁺、Ca²⁺)络合物的分子结构，计算了它们的紫外可见光谱，分析了其分子结构与电子光谱之间的内在关联，并使用紫外-可见吸收光谱法测定了不同pH值的铬黑T溶液及其钙、镁络合物的吸收光谱。理论与实验研究相结合阐释了铬黑T指示剂的显色和变色原理，研究结果有助于加深对铬黑T结构-性能关系的理解。

关键词:

English

Revealing the Coloration and Color Change Mechanisms of the Eriochrome Black T Indicator through Computational Chemistry and UV-Visible Absorption Spectroscopy

Yi Li ^1, ,
Zhaoxiang Cao ^1, ,
Peng Liu ^{2,
,} ,
Xia Wu ^1, ,
Dongju Zhang ^{1,
,}

1.
School of Chemistry and Chemical Engineering, Shandong University, Jinan 250000, China;
2.
School of Chemistry and Chemical Engineering, Qufu Normal University, Qufu 273165, Shandong Province, China

Corresponding author: Peng Liu, ; Dongju Zhang,

Received Date: 27 May 2024
Revised Date: 22 July 2024
Available Online: 12 February 2025

Abstract: Eriochrome Black T (EBT) is a widely used metal ion indicator, whose color varies with the pH of the solution and differs significantly from the color of its metal ion complexes. This makes it an effective tool for indicating reaction endpoints, with broad applications in analytical chemistry. In this study, computational chemistry methods were used to investigate the molecular structure of EBT and its complexes with typical metal ions (Ca²⁺ and Mg²⁺), calculate their UV-visible electronic spectra, and analyze the intrinsic relationship between molecular structure and electronic spectra. Additionally, UV-visible absorption spectroscopy was employed to measure the absorption spectra of EBT solutions and its calcium and magnesium complexes under varying pH conditions. By integrating theoretical and experimental approaches, this study elucidates the mechanisms behind the coloration and color change of EBT, providing insights into the structure-property relationship of this indicator.

Key words:

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计算化学与紫外-可见吸收光谱法相结合揭示铬黑T指示剂的显色和变色机理

通讯作者: 刘鹏,E-mail:liupeng@qfnu.edu.cn; 张冬菊,E-mail:zhangdj@sdu.edu.cn

English

Revealing the Coloration and Color Change Mechanisms of the Eriochrome Black T Indicator through Computational Chemistry and UV-Visible Absorption Spectroscopy

Corresponding author: Peng Liu, ; Dongju Zhang,

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中国化学会秘书处

计算化学与紫外-可见吸收光谱法相结合揭示铬黑T指示剂的显色和变色机理

通讯作者: 刘鹏,E-mail:liupeng@qfnu.edu.cn; 张冬菊,E-mail:zhangdj@sdu.edu.cn

English

Revealing the Coloration and Color Change Mechanisms of the Eriochrome Black T Indicator through Computational Chemistry and UV-Visible Absorption Spectroscopy

Corresponding author: Peng Liu, ; Dongju Zhang,

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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