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Can Chlorine Anion Catalyze the Reaction fo HOCl with HCl?The reaction of HOCl + HCl -> Cl2 + H20 in the presence of Cl has been studied using ab initio methods. This reaction has been shown to have a high activation barrier of 46.5 kcal/mol. The chlorine anion, Cl- is found to catalyze the reaction, viz. two mechanisms. The first involves Cl- interacting through the concerted four-center transition state of the neutral reaction. The other mechanism involves the formation of a HCl-HOCl-Cl- intermediate which dissociates into Cl2 + Cl- + H20. The steps are found to have no barriers. The overall exothermicity is 15.5 kcal/mol.
Document ID
20010000464
Acquisition Source
Headquarters
Document Type
Conference Paper
Authors
Richardson, S. L.
(Howard Univ. Washington, DC United States)
Francisco, J. S.
(Purdue Univ. West Lafayette, IN United States)
Mebel, A. M.
(Emory Univ. Atlanta, GA United States)
Morokuma, K.
(Emory Univ. Atlanta, GA United States)
Date Acquired
August 20, 2013
Publication Date
February 1, 1997
Publication Information
Publication: NASA University Research Centers Technical Advances in Education, Aeronautics, Space, Autonomy, Earth and Environment
Volume: 1
Subject Category
Inorganic, Organic And Physical Chemistry
Report/Patent Number
URC97105
Funding Number(s)
CONTRACT_GRANT: NAGW-2950
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.
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