In the late eighteenth and early nineteenth century, there was an increase in synthetic dyes available on the market. This was largely due to the discovery and increased knowledge of azo linkages. Not only could azo dyes be made via a simple synthesis, but any small structural change counted as a patentable difference. New dyes started cycling on and off the market rapidly as research and developers explored a variety of substitution patterns, which impacted the colors of the dyes. The use of ever improving computational models may now be able to predict the color of an azo dye without the need for synthesis. Theoretical quantum mechanical calculations can be used to simulate the spectra of these dyes in order to predict what color they will be. In this study, time-dependent density functional theory calculations were performed to generate simulated UV-Vis absorption spectra, and these were compared to experimentally obtained spectra to determine the accuracy of the theoretical models. With a suitably accurate computational model, the color of an azo dye could be accurately predicted without the requisite of synthesis and measurement.

Comparison of quantum mechanical simulations to UV-Vis spectroscopy of azo dyes

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