Dresden 2014 – scientific programme

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O: Fachverband Oberflächenphysik

O 22: Organic Electronics and Photovoltaics II (CPP jointly with DS, HL, O)

O 22.1: Talk

Monday, March 31, 2014, 15:00–15:15, ZEU 222

Quantumchemical Calculation of Zn-Porphyrine-Indolocarbazole-Conjugates — •Ksenia Korshunova and Wichard J. D. Beenken — Technische Universität Ilmenau, Institut für Physik, Ilmenau, Germany

We have investigated the structure of Zn-porphyrin-indolocarbazole conjugates with a different number of indolocarbazol meso-substituents without and with THF and DMF axial ligands by quantumchemical methods in order to interpret experimental data such as Absorption spectra, fluorescence lifetime and quantum yields in different solutions. Contrarily to our expectations, we found very weak deformation the Zn-porphyrin macrocycle under the in uence of axial THF and DMF ligands, which only tend to pull the central Zn-atom out of its equilibrium position in the macrocycle plane. This means that the very different fluorescence yields for Zn-porphyrin-indolocarbazoles in toluole, THF, and DMF cannot be explained by a conformational change.