Darmstadt 2008 – scientific programme
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MO: Fachverband Molekülphysik
MO 14: Cluster
MO 14.2: Talk
Thursday, March 13, 2008, 08:45–09:00, 3G
Isomer specific spectroscopy of Benzene-Acetylene aggregates — •Matthias Busker, Thomas Häber, Michael Nispel, and Karl Kleinermanns — Institut für Physikalische Chemie und Elektrochemie I, Heinrich Heine Universität Düsseldorf, Germany
The relatively strong CH-π interactions in Benzene-Acetylene cocrystals have found broad interest due to their importance for the stabilization of supramolecular aggregates, crystal packing, molecular recognition and folding of proteins. We present new gas phase results on medium-sized clusters of Benzene(B) with Acetylene(A) by using mass-resolved Resonant Two Photon Ionisation (R2PI) and IR-UV double resonance spectroscopy for analysis. For BA1−2 analyis see A. Fujii, S. Morita, M. Miyazaki, T. Ebata and N. Mikami, J. Phys. Chem. A, 2004, 108, 2652. The investigated B1A1−4 and B2A1−2 aggregates were structurally assigned based on comparison of their infrared spectra with ab initio calculated frequencies and intensities and by taking the shift of their electronic spectra into account. The obtained cluster structures were compared with the basic structural units of BA 1:1 cocrystals obtained via x-ray analysis (see R. Boese, T. Clark and A. Gavezzotti, Helvetica Chimica Acta, 2003, 86, 1085)