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

doi:10.12461/PKU.DXHX202405154

Abstract

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: Eriochrome Black T (EBT), UV-Vis absorption spectrum, Computational chemistry, Structure-property relationship

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.

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

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