Elaboration of a theoretical procedure for the evaluation and prediction of the carbonyl dyes colour

Abstract

The project of the Ph. D. work consists in the elaboration of a theoretical methodology able to evaluate and predict the color of organic dyes (see the List of recent publications for more details). Our methodology takes into account the solvent effects as well as the pH impact on the color of the dyes. The theoretical tools used are the Density Functional Theory (DFT, for ground-state optimization) and the Time Dependent TDDFT for excitation spectra calculations. The solvent effects are taken into account via the PCM (Polarizable continuum Model).

Date of Award	14 Mar 2008
Original language	French
Awarding Institution	University of Namur
Supervisor	Eric Perpete (Supervisor), Denis Jacquemin (Co-Supervisor), Jean-Marie ANDRE (Jury), Carlos Alemán (Jury) & Michel GODEFROID (Jury)