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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 30: P2: Organic Electronics and Photovoltaics

CPP 30.10: Poster

Dienstag, 17. März 2015, 14:00–16:00, Poster B

Comparison of DFT functionals and insights into photo-induced charge separation in Ruthenium terpyridine complexes — •Julia Preiß^1,2, Benjamin Dietzek^1,3, Todd Martínez^2,4, and Martin Presselt^1,4 — ¹Institute for Physical Chemistry and Abbe Center of Photonics, Friedrich-Schiller-University Jena — ²SLAC National Accelerator Laboratory, Menlo Park, California 94309, USA — ³Leibniz Institute of Photonic Technology (IPHT) Jena — ⁴Department of Chemistry and PULSE Institute, Stanford University

Ruthenium polypyridine-type complexes are an extensively used sensitizer to convert solar energy into chemical and/or electrical energy, and can be tailored via their metal-to-ligand-charge transfer (MLCT) properties. We explore the nature of the ¹MLCT states of remotely substituted Ru(II) model complexes by both experimental and theoretical techniques. Two model complexes with electron-withdrawing (-NO₂) and electron-releasing (-NH₂) groups were synthesized, including a phenylene spacer to serve as spectroscopic handle and to confirm the contribution of the remote substituent to the ¹MLCT transition. The [Ru(tpy)₂]²⁺-based complexes (tpy is tpy 2,2’:6’,2”-terpyridine) are further de-symmetrized by tert-butyl groups to yield uni-directional ¹MLCTs with large transition dipole moments, beneficial for related directional charge transfer processes. Detailed comparison of experimental spectra with theoretical calculations based on density functional theory, revealed different properties of the optically active bright ¹MLCT state already at the Franck-Condon point.