title: Theoretical investigation of substituted anthraquinone dyes.
abstract: We have investigated with computational chemistry techniques the visible spectra of substituted anthraquinones. A wide panel of theoretical methods has been used, with various basis sets and density functional theory (DFT) functionals, in order to assess a level of theory that would lead to converged excitation energies. It turns out that the hybrid Becke-Lee-Yang-Parr and Perdew-Burke-Erzenrhof functionals with the 6-31G (d,p) atomic basis set provide reliable lambda(max) when the solvent effects are included in the model. Combining the results of both DFT schemes allows the prediction of lambda(max) with a standard deviation limited to 13 nm.
authors.affiliation: Laboratoire de Chimie Théorique Appliquée, Facultés Universitaires Notre-Dame de la Paix, rue de Bruxelles, 61, B-5000, Belgium. denis.jacquemin@fundp.ac.be
authors.forename: Denis
authors.initials: D
authors.lastname: Jacquemin
authors.forename: Julien
authors.initials: J
authors.lastname: Preat
authors.forename: Magali
authors.initials: M
authors.lastname: Charlot
authors.forename: Valérie
authors.initials: V
authors.lastname: Wathelet
authors.forename: Jean-Marie
authors.initials: JM
authors.lastname: André
authors.forename: Eric A
authors.initials: EA
authors.lastname: Perpète