Berlin 2012 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 6: Poster: Structural Ordering and Electronic Transport (joint focus with HL)
CPP 6.16: Poster
Montag, 26. März 2012, 17:30–19:30, Poster A
Host-Guest Complexes of β-Cyclodextrin-Substituted Silicon (IV) Phthalocyanines and a Tetrasulfonated Porphyrin: MD Simulations and Estimates on Electron Transfer — •Julie Krainau1, Jörg Megow1, Alexander Kulesza2, and Volkhard May1 — 1Institut für Physik, Humboldt Universität zu Berlin, Germany — 2Institut für Physik, Freie Universität zu Berlin, Germany
The development of artificial photosynthesis requires an assembly of molecules that can mimic light harvesting and charge separation. Two host-guest complexes are formed between a tetrasulfonated porphyrin and several silicon (IV) phthalocyanines. The latter are substituted axially with two permethylated β-cyclodextrin units via different spacers. For these compounds it had been shown that they satisfy the needed requirements by exhibiting photoinduced fluorescence resonance energy transfer and charge transfer .The experimental measurements led to the hypothesis that the host-guest complex with the longest spacer has two conformations: One folded conformation in which the spacer is bended in such a way that the donor-acceptor distance is decreased and one conformation in which the donor and the acceptor are not close to each other [1]. In order to analyse this hypothesis, room-temperature MD simulations, using water as solvent, have been conducted that proved the made assumption. Furthermore, the trajectory gained by MD simulations was used to estimate the charge transfer rate in its dependence on the conformation.
[1] Ermilov et al., Phys. Chem. Chem. Phys., DOI: 10.1039/c1cp21930h