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

Student thesis: Doc typesDoctor of Sciences

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 Award14 Mar 2008
LanguageFrench
Awarding Institution
  • University of Namur
SupervisorEric Perpète (Supervisor), Denis Jacquemin (Co-Supervisor), Jean-Marie Andre (Jury), Carlos Alemán (Jury) & Michel GODEFROID (Jury)

Keywords

  • Quantum chemistry
  • UV/VIS absorption spectra simulation
  • Carbonyl dyes
  • DFT and TDDFT
  • pH and solvation effects
  • DFT et TDDFT/ Modelization

Cite this

Elaboration of a theoretical procedure for the evaluation and prediction of the carbonyl dyes colour
Preat, J. (Author). 14 Mar 2008

Student thesis: Doc typesDoctor of Sciences