Darmstadt 2008 – wissenschaftliches Programm

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MO: Fachverband Molekülphysik

MO 25: Cluster

MO 25.4: Poster

Donnerstag, 13. März 2008, 16:30–19:00, Poster C1

Ligand-binding motifs in hydroxybenzene-ligand cation complexes — Alexander Patzer, Harald Knorke, Judith Langer, and •Otto Dopfer — Institut für Optik und Atomare Physik, TU Berlin, Hardenbergstrase 36, 10623 Berlin

The competition between hydrogen-bonding and π-stacking is of fundamental importance for molecular recognition. In this contribution, we present IR spectroscopic and quantum chemical results for resorcinol cation complexes with inert ligands (e.g., Ar, N2). IR spectra of mass-selected complexes are obtained via photodissociation in a tandem mass spectrometer [1]. The combined spectroscopic and quantum chemical approach provides detailed insight into the preferred ion-ligand binding motif, the actual binding site (isomer), and the strength of the intermolecular bond as a function of the ligand type, the number of ligands, and the resorcinol isomer. Comparison with the corresponding phenol complexes [2] reveals the effects of the second hydroxy group on the intermolecular interaction potential.

[1] O. Dopfer, Int. Rev. Phys. Chem. 22, 437 (2003).

[2] O. Dopfer, Z. Phys. Chem. 219, 125 (2005).