Berlin 2012 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 16: Poster: Colloids and Complex Liquids

CPP 16.39: Poster

Tuesday, March 27, 2012, 18:15–20:45, Poster A

Time Dependent Excited State Solvation of a Polarity Probe — •Christoph Allolio and Daniel Sebastiani — Freie Universität Berlin Fachbereich Physik Arnimallee 14 14195 Berlin

The molecular probe N-methyl-6-quinolone (MQ) gives spectroscopic access to its local environment.[1] Using ab-initio molecular dynamics, we have simulated the excited state solvation of MQ[2] and the time evolution of its Stokes shift in aqueous solution. Results are in good agreement with experimental data obtained using femtosecond spectroscopy. The effect of electronic excitation is discussed in terms of the actual atomistic coupling to the surrounding hydrogen bond network and dipolar relaxation. Our understanding of the time dependent aqueous solvation around MQ is then used to investigate hydrogen bonding dynamics in complex biophysical systems available to experimentalists.[3]

1. Pérez-Lustres, J. L., Mosquera, M., Senyushkina, T., Kovalenko, S. A., Flasche, W., Ernsting, N. P. Angew. Chem. Int. Ed., 44, 5635-5639. (2005)
2. C. Allolio and D. Sebastiani, Phys. Chem. Chem. Phys., 13, 16395-16403. (2011)
3. Sajadi, M., Ajaj, Y., Ioffe, I., Weingärtner, H., Ernsting, N. P. Angew. Chem. Int. Ed., 49, 454-457. (2010)