Service Communautaire d'Information sur la Recherche et le Développement - CORDIS

FP5

PMILS Résumé de rapport

Project ID: G5RD-CT-2002-00720
Financé au titre de: FP5-GROWTH
Pays: Belgium

UV/VIS absorption spectra of AQ 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 13nm.

Reported by

LABORATOIRE DE CHIMIE THEORIQUE APPLIQUEE
RUE DE BRUXELLES 61
5000 NAMUR
Belgium
See on map