Université Paul Sabatier - Bat. 3R1b4 - 118 route de Narbonne 31062 Toulouse Cedex 09, France

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On the use of theory to model, predict and understand the optical properties of organic and inorganic dyes

Denis Jacquemin, Laboratoire CEISAM, UMR CNRS n.6230, Université de Nantes,

During this lecture, I will illustrate some of the successes and failures of Time-Dependent Den- sity Functional Theory (TD-DFT) in simulating the properties of electronically excited-states, with a specific interest on structures of interest for dye chemistry.1−2 Notably, I will discuss the importance of calculating vibronic effects to obtain accurate comparisons with experimental data, including 0-0 energies and band shapes, and illustrate this aspect with several examples.3 I will also present examples of applications of TD-DFT to real-life structures used in LEDs focussing on two examples : ESIPT-based organic dyes for white OLEDs4 and inorganic com- plexes used in blue/green/red phosphors.5
(1) D. Jacquemin, C. Adamo, Chem. Soc. Rev., 2013, 42, 845.
(2) D. Jacquemin, C. Adamo, Top. Curr. Chem.., 2016, 368, 345.
(3) F. Santoro, D. Jacquemin, Wires. Comput. Mol. Sci. 2016, 6, 460.
(4) A. Steffen, K. Costuas, A. Bouccekkine, M. H. Thibault, A. Beeby, A. S. Batsanov, D. Jacquemin, A. Charaf-Eddin, J. F. Halet, T. D. Marder Inorg. Chem., 2014, 53, 7055.
(5) E. Heyer, K. Benelhadj, S. Budzak, D. Jacquemin, J. Massue, G. Ulrich Chem. Eur. J., 2017, 23, 7324.
(6) DW. Zhang, D. Jacquemin, Q. Peng, Z. Suhai, D. Escudero, J. Phys. Chem. C, 2018, 122, 6340.