FWF P28556-N34: Computational solvation dynamics of oxyquinolines in various solvents
|grant holder||Christian Schröder|
|funding period||02/2016 -|
|project sum||144 k €|
AbstractSolvation dynamics is one key aspect of any chemical reaction. The spectral response of a solvatochromic solute on laser excitation, the so-called time-dependent Stokes shift, provides crucial information on the solute photoreactivity and the solvent reorganization. We perform a novel approach for computational solvation dynamics, combining quantum-mechanical calculations, (non-)equilibrium polarizable MD simulations and free energy calculations in order to address solute and solvent effects on the Stokes shift.
Additionally, this project differs from previous attempts in literature by using chemical substitutions of the solute to model the charge distributions and their effect on the solvent. In close cooperation with Prof. Ernsting from Humboldt university of Berlin we will directly juxtapose computational and experimental data allowing for
- the decomposition of individual solvent contributions,
- the detection of ultrafast components which are at the limit of experimental resolution
- and the rationalization of electronic effects of solutes in a manner that has not been realized so far.