Assessing the quantum mechanical level of theory for prediction of UV/Visible absorption spectra of some aminoazobenzene dyes

This quantum mechanical study was performed to assess the accuracy of level of theory for the prediction of UV/Visible spectra of aminoazobenzene dyes. Four solvation models (PCM, I-PCM, SCI-PCM and IEF-PCM) and four functionals (CAM-B3LYP, LC-BLYP, BHandHLYP and PBE0) were tested. Double and triple zeta basis sets with and without polarization and diffuse functions were used. All the solvation models showed the same level of error in the prediction of UV/Visible spectra. Among the tested functionals, PBE0 showed a close agreement to experimental values. Among, different basis sets, 6-311++ G showed best results. (C) 2014 King Saud University. Production and hosting by Elsevier B.V. All rights reserved.