A brief performance test of the M06 family of density functionals for the prediction of the maximum absorption wavelength of thioindigo in several solvents

Abstract

The Minnesota family of density functionals (M06, M06L, M06-2X and M06-HF) has been used to calculate the UV-Vis spectra of the thioindigo molecule in solvents of different polarities using time-dependent density functional theory (TD-DFT) and the polarized continuum model (PCM). The maximum absorbance wavelengths predicted for each functional were compared with the known experimental results. © 2013, Sociedad Química de México.