Laboratoire de Chimie Théorique Appliquée, Facultés Universitaires Notre-Dame de la Paix, Rue de Bruxelles, 61, B-5000 Namur, Belgium
Abstract:
The UV/visible spectra of a series of diazonium fast dyes have been evaluated by using a time-dependent density functional theory approach explicitly taking into account bulk solvation effects. Using the PBE0 functional with the 6-311G(2d,2p) atomic basis set, the agreement between theory and experiment is excellent for these cationic species. The effects on the spectra of chemical substitution are analysed.