Excited state intramolecular proton transfer (ESIPT) has a great importance in various biological and chemical fields such as UV photostabilizers, fluorescent chemosensors and photoswitches. During this lecture, recent applications of Time-Dependent Density Functional Theory (TD-DFT) will be illustrated with a focus on dyes undergoing ESIPT.1  Several families of ESIPT dyes, such as hydroxyphenylbenzoxazoles,2 hydroxyphenylbenzimidazoles3 and benzothiadiazoles4 derivatives, will be considered. TD-DFT calculations not only reproduce experimental transition energies, but also allow to determine transition states on the excited-state surface as well as to estimate relative quantum yields.  In several cases, theory could induce a re-interpretation of experimental outcomes.51. Y. Houari, A. Charaf-Eddin, A. D. Laurent, J. Massue, R. Ziessel, G. Ulrich, D. Jacquemin,  Phys. Chem. Chem. Phys. 16  1319-1321 (2014).2. J. Massue, G. Ulrich and R. Ziessel,  Eur. J. Org. Chem. 25  5701-5709 (2013).3. K. Benelhadj, J. Massue, P. Retailleau, G. Ulrich, and R. Ziessel Org. Lett. 15  2918-2921 (2013).4. B. A. D. Neto, P. H. P. R. Carvalho, D. C. B. D. Santos, C. C. Gatto, L. M. Ramos, N. M. d. Vasconcelos, J. R. Correa, M. B. Costa, H. C. B. de Oliveira and R. G. Silva RSA Adv.2  1524-1532 (2012).5. A. D. Laurent, Y Houari, P. H. P. R. Carvalho, B. A. D. Neto and D. Jacquemin RSA Adv. in press (2014).

Modeling excited-state intramolecular proton transfer with TD-DFT

248th National Meeting (2014)

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