Toward a Theoretical Quantitative Estimation of the λmax of Anthraquinones-Based Dyes.

We have computed the absorption spectra of a large series of anthraquinone dyes by using the time-dependent density functional theory (TD-DFT) for the excited-state calculations and the polarizable continuum model (PCM) for evaluating bulk solvent effects. On one hand, we compare the results obtained with the B3LYP and the PBE0 hybrid functionals, combined with different atomic basis sets. On the other hand, using multiple linear regression, we take advantage of the λmax predicted by these two functionals in order to reach the best agreement between theoretical estimates and experimental measurements.