Dresden 2011 – scientific programme

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MO: Fachverband Molekülphysik

MO 7: Poster: Cluster

MO 7.4: Poster

Monday, March 14, 2011, 16:00–18:00, P1

IR spectra of benzoic acid cation clusters with nonpolar ligands — •Matthias Schmies, Alexander Patzer, and Otto Dopfer — Optik und Atomare Physik, TU Berlin, Germany

IR spectra of clusters of the benzoic acid cation with Ar and molecular nitrogen are obtained by photodissociation of mass-selected complexes in a tandem mass spectrometer. The IR spectra are analyzed by comparison with DFT calculations (M06-2X/aug-cc-pVTZ) and provide information about the interaction potential (ligand binding site and interaction energy) between this prototypical aromatic carbonic acid and a nonpolar environment. Interestingly, the ligands prefer binding to the aromatic ring rather than to the acidic functional group, demonstrating the importance of dispersion forces in this system. This is in contrast to complexes of other aromatic complexes with acidic OH groups, such as phenol, which show predominantly hydrogen bonding to Ar and molecular nitrogen.