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SYOP: Symposium Organic Photovoltaics: From Single Molecules to Devices

SYOP 4: Organic Photovoltaics: from Single Molecules to Devices

SYOP 4.24: Poster

Donnerstag, 26. März 2009, 16:30–19:00, P1A

Charge transfer of organic complexes — •S. Shahabedin Naghavi, Gerhard H. Fecher, and Claudia Felser — Institute of Inorganic and Analytical Chemistry, Johannes Gutenberg - University, 55099 Mainz

In the present work the binding energy of some polyaromatics which can be used as a donor or acceptor in charge transfer systems are calculated. Among many calculated molecules, hexamethoxycoronen as a donor and coronene-hexaone as a strong acceptor are investigated. Calculations were done with respect to finale state. All calculations were performed using Gaussian 03. The energies and geometries of different molecules were calculated and optimized with Lee, Yang and Parr correlation functional, denoted B3LYP, which the most successful one based on the hybrid functional method. In coronene-hexaone bond length of different C–C bonds increase with respect to hexamethoxycoronen.Because of presence of carbonyl groups in coronene-hexaone, the aromatic ring feels a higher deficiency of electrons than hexamethoxycoronen; therefore, C–C bond lengths are increased in the acceptor.

Financial support of SFB (Project B10 in TRR49) is gratefully acknowledged.