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J Am Chem Soc. 2007 Mar 21;129(11):3238-46. Epub 2007 Feb 23.

Reactions of large water cluster anions with hydrogen chloride: formation of atomic hydrogen and phase separation in the gas phase.

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1
Department Chemie, Physikalische Chemie 2, Technische Universit√§t M√ľnchen, Lichtenbergstrasse 4, 85747 Garching, Germany.

Abstract

The reactions of water cluster anions (H2O)n-, n = 30-70, with hydrogen chloride have been studied by Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometry. The first HCl taken up by the clusters is presumably ionically dissolved. The solvated electron recombines with the proton, which is thereby reduced to atomic hydrogen and evaporates from the cluster. This process is accompanied by blackbody radiation and collision induced loss of water molecules. Subsequent collisions lead to uptake of HCl and loss of H2O, yielding mixed clusters Cl-(HCl)m(H2O)n until they are saturated with HCl. Those saturated clusters lose H2O and HCl in a characteristic sequence. The final stage of the reaction, involving clusters with m = 0-4 and n = 0-6, is studied in detail with density functional theory calculations. The Cl-(HCl)4(H2O)6 cluster represents an example for supramolecular self-organization in the gas phase: it consists of a tetrahedral Cl-(HCl)4, connected on one side of the tetrahedron to a compact water hexamer.

PMID:
17315996
DOI:
10.1021/ja067355o
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