Determination of pH Dependent Structures of Thymol Blue Revealed by Cooperative Analytical Method of Quantum Chemistry and Multivariate Analysis of Electronic Absorption Spectra

• Shimada Toru

  Department of Science, Faculty of Education, Hirosaki University

• Tochinai Kurumi

  Department of Science, Faculty of Education, Hirosaki University

• Hasegawa Takeshi

  Laboratory of Solution and Interface Chemistry, Division of Environmental Chemistry, Institute for Chemical Research, Kyoto University

Abstract

The pH dependent structure of thymol blue (TB) in solution, a long-standing controversial issue, has been determined by quantum chemistry with an aid of multivariate analysis of electronic absorption spectra. It has been revealed that the TB structure varies from the neutral biprotonated form with open-sulton ring showing red to the monovalent anion of the pure quinoid form showing yellow and then to the quinoid-phenolate form showing blue on raising the pH for a solution.

Journal

• Bulletin of the Chemical Society of Japan

  Bulletin of the Chemical Society of Japan 92 (10), 1759-1766, 2019-10-15

  The Chemical Society of Japan

Keywords

• Chemometrics
• Acid-base indicator
• Molecular structure analysis

Details

• CRID: 1390282752345495424
• NII Article ID: 130007728630
• DOI: 10.1246/bcsj.20190118
• ISSN: 13480634
• ISSN: 00092673
• Web Site: https://academic.oup.com/bcsj/article-pdf/92/10/1759/56300296/bcsj.20190118.pdf
• Text Lang: en
• Data Source:
  • JaLC
  • Crossref
  • CiNii Articles
  • KAKEN
• Abstract License Flag: Disallowed