Titre : Photophysical Properties of Molecular Compounds: Insights from Density Functional Theory.
La conférence sera prononcée par Ilaria Ciofini, Ph.D. , Directrice de recherche au laboratoire d'électrochimie, chimie des interfaces et modélisation pour l'énergie au sein de l'École Nationale Supérieure de Chimie de Paris - Chimie ParisTech.
Résumé : The performances of Density Functional Theory (DFT) and Time Dependent DFT (TD-DFT) in the prediction of ground and excited state properties of molecular systems (both fully organic or containing d or f transition metals) will be reviewed by selected examples of compounds used in molecular devices with application ranging from hybrid photovoltaic cells to molecular spintronic. Special emphasis will be devoted to the possibility of providing a realistic description of the environmental effects (ex. solvent, absorption on a surface, encapsulation) on the overall photophysical properties of these systems by the means of theoretical methods ranging from continuum polarisable models for solvent, cluster approaches, QM/QM’ or periodic calculations. Finally, a recently proposed index enabling to quantify the extent and magnitude of transferred charge associated to a charge transfer (CT) excitation, will be illustrated and applied to the description of CT excitations in push-pull donor-acceptor systems providing insights on its potential application for the designing and development of novel molecular materials.
