COLLOQUIUM Centre Blaise Pascal-Laboratoire de Chimie

31 janvier 2014 de 14h à 15h - Grande salle du CBP (LR6 C 023), ENS Lyon, France

Ilaria CIOFINI, Laboratoire d’Electrochimie, Chimie ParisTech,

Using Density Functional Theory to model photophysical properties of molecular compounds: some insights

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.[1-7] 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 [8], 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 [9].

[1] D. Jacquemin, E. Perpète, I. Ciofini, C. Adamo “Accurate simulation of optical properties in dyes” Acc. Chem. Res. 42 (2009) 326-334
[2] E. Brémond, M. E. Alberto, N. Russo, G. Ricci, I. Ciofini, C. Adamo “Photophysical properties of NIR-emitting fluorescence probes: insights from TD-DFT” PhysChemChemPhys 15 (2013) 10019-10027
[3] G. García, I. Ciofini, M. Fernández-Gómez, C. Adamo “Confinement effect on UV-vis absorption spectra: β-carotene inside carbon nanotube as a test case” J Phys Chem Lett 4 (2013) 1239–1243
[4] J. Bonvoisin, I. Ciofini “Spectral Signature of a Ru(II, III, IV) Complex: A Combined Experimental and Theoretical Investigation” Dalton Trans 42 (2013) 7943-7951
[5] T. Le Bahers, F. Labat, T. Pauporté, P. P. Lainé, I. Ciofini “Theoretical procedure for optimizing Dye-Sensitized Solar Cells: From electronic structure to photovoltaic efficiency” J. Am. Chem. Soc. 133 (2011) 8005–8013
[6] F. Labat, T. Le Bahers, I. Ciofini, C. Adamo “First-principles modeling of dye-sensitized solar cells: challenges and perspectives” Acc. Chem. Res 45 (2012), 1268–1277.
[7] T. Le Bahers, T. Pauporté, P. P. Lainé, F. Labat, C. Adamo, I. Ciofini “Modelling Dye Sensitized Solar Cells: from theory to experiment” J Phys Chem Lett Perspective Article 4 (2013) 1044–1050
[8] T. Le Bahers, C. Adamo, I. Ciofini « A qualitative index of spatial extent in Charge Transfer excitations » JCTC 7 (2011) 2498–2506.
[9] I. Ciofini, T. Le Bahers, C. Adamo, F. Odobel,D. Jacquemin «Trough-Space Charge-Transfer in Rod-Like Molecules: Lessons from Theory » J Phys Chem C 116 (2012) 11946-11955.

animation/seminaires/2014dft/accueil.txt · Dernière modification: 2015/01/07 10:04 (modification externe)