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MO: Fachverband Molekülphysik

MO 27: Poster: Cluster

MO 27.9: Poster

Donnerstag, 11. März 2010, 16:00–18:30, Lichthof

Spectroscopic investigation of para-dichlorobenzene-water cluster cations by IR and VIS photodissociation — Shamik Chakraborty, •Alexander Patzer, Anita Lagutschenkov, Judith Langer, and Otto Dopfer — Institut für Optik und Atomare Physik, Technische Universität Berlin, Hardenbergstrasse 36, 10623 Berlin, Germany

Spectroscopy utilizing the process of photodissociation is a powerful approach to record infrared and visible spectra of molecular ions and cluster ions.

This contribution presents the infrared spectra of para-dichlorbenzene-water cluster cations [pDCB⁺-(H₂O)_n; n=1,2] in the wavenumber range 2800 cm⁻¹ - 3900 cm⁻¹ and the visible spectra ranging from 19000 cm⁻¹ to 21000 cm⁻¹. The experimentally observed IR spectra are compared to quantum chemical calculations carried out at the B3LYP/6-311++G^** level of theory. The IR spectrum of pDCB⁺-(H₂O)₂, produced in an electron ionization source, suggests the existence of two types of isomers under the conditions employed in this experiment. In the first type, a water dimer is bound to the pDCB⁺ ion, whereas in the second type the water is attached as two individual H₂O molecules. The visible spectrum of the pDCB⁺-H₂O B←X transition provides support for the conclusion that the examined ionic clusters are unreactive with respect to nucleophilic substitution [1].
S. Chakraborty et al. Chem. Phys. Lett. (in press).