Dresden 2014 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 19: Poster Session 1 (joint session with BP)

CPP 19.11: Poster

Tuesday, April 1, 2014, 09:30–13:00, P1

Excited state proton transfer reaction pathways: Ab-initio study of solvated 7-Hydroxyquinoline — •Gül Bekcioglu, Christoph Allolio und Daniel Sebastiani — Institut für Chemie, Martin-Luther-Universität Halle-Wittenberg, Von-Danckelmann-Platz 4, 06120 Halle (Saale), Deutschland

Biophysical processes often take place based on proton relay along a hydrogen bonded chain [1]. Such proton transfer reactions along water wires are difficult to observe directly inside a protein. Photosensitive acid/base systems provide a method to control and study ultrafast proton transport via infrared spectroscopy [2]. Upon excitation, Hydroxyquinolones (HQ) are simultaneously photoacids and photobases. We study the ground and excited state solvation of 7HQ, focussing on the identification of water wires and excited state protonation dynamics. Additionally, we characterize a novel pathway which has not been discussed in literature so far, namely the transfer of an anionic hydroxide ion species through a short water wire, initiated by proton donation to the photobasic site of 7HQ.

[1] F. Garczarek and K. Gerwert, Nature 439 (2006), 109-112.

[2] O. F. Mohammed, D. Pines, J. Dreyer, E. Pines and E. T. J. Nibbering., Science 310 (2005), 5745.