Theoretical investigation of substituted anthraquinone dyes.
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.
Jacquemin
Denis
D
Laboratoire de Chimie Théorique Appliquée, Facultés Universitaires Notre-Dame de la Paix, rue de Bruxelles, 61, B-5000, Belgium. denis.jacquemin@fundp.ac.be
Preat
Julien
J
Charlot
Magali
M
Wathelet
Valérie
V
André
Jean-Marie
JM
Perpète
Eric A
EA