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

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.