The Negative Solvatochromism of Reichardt's Dye B30-A Complementary Study

The UV/Vis spectra of a hypothetical negative solvatochromic dye in a solvent are theoretically calculated assuming the classical damped harmonic oscillator model and the Lorentz-Lorenz relation. For the simulations, the oscillator strength of the solvent was varied, while for the solute all oscillator parameters were kept constant. As a result, a simple change of the oscillator strength of the solute can explain the redshift and intensity increase of the UV/Vis band of the solute. Simulated results are compared with measured UV/Vis spectroscopic data of 2,6-diphenyl-4-(2,4,6-triphenylpyridinium-1-yl) phenolate B30 (Reichardt's dye) Significant correlations of the absorption energy (1/lambda(max)) with the molar absorption coefficient epsilon as function of solvent polarity are demonstrated for several derivatives of B30. The approach presented is only applicable to negative solvatochromism. Therefore, while the approach is vital to fully understand solvatochromism, it needs to be complemented by other approaches, e. g., to describe the changes of the chemical interactions based on the nature of the solvent, to explain all its various aspects.

Automated summary

The UV/Vis spectra of a hypothetical negative solvatochromic dye were theoretically calculated and compared with experimental data. The study demonstrated the correlation between the absorption energy and molar absorption coefficient as a function of solvent polarity for several derivatives of the dye. However, the approach is only applicable to negative solvatochromism and needs to be complemented by other methods to explain all aspects of solvatochromism.