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Quantum chemical study of copper (II) chloride and the Deacon reaction

Suleiman, I.A., Mackie, J.C., Kennedy, E.M., Radny, M.W. and Dlugogorski, B.Z. (2011) Quantum chemical study of copper (II) chloride and the Deacon reaction. Chemical Physics Letters, 501 (4-6). pp. 215-220.

Link to Published Version: http://dx.doi.org/10.1016/j.cplett.2010.11.030
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Abstract

A model for the gas phase oxidation of hydrogen chloride in the presence of copper (II) chloride (the Deacon reaction) has been investigated by the density functional theory. Chlorine (Cl 2) is produced by the thermal decomposition of CuCl 2 generating Cu 2Cl 2 which reacts with O 2 ( 3Σ g) to form several intermediates and complexes which further react with hydrogen chloride. A key step in the mechanism is the fission of a O-O linkage between two Cu 2Cl 2 moieties. This step possesses a barrier prohibitive to homogeneous gas phase catalysis but one which is expected to be easily overcome on a copper chloride surface.

Publication Type: Journal Article
Publisher: Elsevier
Copyright: © 2010 Elsevier B.V.
URI: http://researchrepository.murdoch.edu.au/id/eprint/26355
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