Berlin 2012 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 24: Poster: Organic Semiconductors

CPP 24.21: Poster

Wednesday, March 28, 2012, 11:00–13:00, Poster A

Tuning the light induced charge separation in Ru(II) terpyridine complexes: a quantum chemical study — •Jakob Kreismann, Lars Winterfeld, Erich Runge, and Martin Presselt — TU Ilmenau, Ilmenau, Germany

Ru(II) poly-pyridine complexes have proven their ability to act as photocatalysts, e.g., for the production of molecular hydrogen. One of the essential steps there is the initial charge transfer (CT) transition oxidizing Ru and reducing the ligand sphere, while recombination to the initial ground state should be minimized to maximize the efficiency of further charge transfer to a catalytic active site. In our study, we focus on the dependence of the initial CT on the electronic properties of the terpyridine ligands, which are bearing differently functionalized phenylens at the 4*-position. Using resonance Raman spectroscopy and density functional theory, we found that the CT extends to the functionalized phenylens even at the Franck-Condon point.