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MO: Molekülphysik
MO 14: Spektroscopy II
MO 14.10: Vortrag
Freitag, 6. April 2001, 18:00–18:15, H1058
Theoretical and spectroscopic study of benzotriazole-water clusters — •Christian Plützer, Michael Schmitt, and Karl Kleinermanns — Heinrich-Heine-Universität Düsseldorf, Universitätsstrasse 26.43.02
The structure and dynamics of benzotriazole(H2O)n, n=0−3 clusters has been studied, using R2PI- and IRUV double resonance spectroscopy and ab initio theory. The spectra of the monomer and the water clusters could be shown to be exclusively due to absorptions of the 2H-tautomeric forms. The calculated energy difference (MP2/6-31G(d,p)) between the optimized structures of the 1H- and the 2H-tautomers decreases substantially with increasing cluster size, as the barrier, connecting the two minima. The intermolecular structure of the n=1 cluster could be shown experimentally to be linear, with the benzotriazole moiety acting as proton donor, while the larger clusters show cyclic structures, with benzotriazole acting as donor and acceptor in accordance with the results of ab initio theory. Along the closed loop of water molecules in these cyclic structures, a H-atom can be passed on from the 1H- to the 2H-position, with a rearrangement of the covalent and hydrogen bonds in the chain.