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Can chlorine anion catalyze the reaction of HOCl with HCl? |
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| Authors: | Steven L Richardson Joseph S Francisco Alexander M Mebel and Keiji Morokuma |
| Institution: | a Center for the Study of Terrestrial and Extraterrestrial Atmospheres and Department of Electrical Engineering, School of Engineering, Howard University, Washington, DC 20059, USA b Department of Chemistry and Department of Earth and Atmospheric Sciences, Purdue University, West Lafayette, IN 47907, USA c Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, GA 30322, USA |
| Abstract: | The reaction of HOCl + HCl → Cl2 + H2O in the presence of chlorine anion Cl− has been studied using ab initio methods. The overall exothermicity is 15.5 kcal mol−1 and this reaction has been shown to have a high activation barrier of 46.5 kcal mol−1. Cl− is found to catalyze the reaction via the formation of HOCl·Cl−, ClH·HOCl·Cl− and Cl−·H2) intermediate ion-molecule complexes or by interacting with a concerted four-center transition state of the reaction of HOCl + HCl. |
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