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

Title: Quantum chemical study of copper (II) chloride and the Deacon reaction
Creator: Suleiman, Ibrahim A.; Mackie, John C.; Kennedy, Eric M.; Radny, Marian W.; Dlugogorski, Bogdan Z.
Relation: Chemical Physics Letters Vol. 501, Issue 4-6, p. 215-220
Publisher Link: http://dx.doi.org/10.1016/j.cplett.2010.11.030
Publisher: Elsevier
Resource Type: journal article
Date: 2011
Description: 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 (Cl₂) is produced by the thermal decomposition of CuCl₂ generating Cu₂Cl₂ which reacts with O₂ (³Σg) 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 Cu₂Cl₂ 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.
Subject: hydrogen chloride; Deacon reaction; copper (II) chloride; quantum chemical study
Identifier: http://hdl.handle.net/1959.13/1065798
Identifier: uon:17963
Identifier: ISSN:0009-2614
Language: eng
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