CAN CHLORINE ANION CATALYZE THE REACTION OF HOCL WITH HCL

The reaction of HOCl + HCl --> Cl-2 + H2O in the presence of chlorine anion Cl- has been studied using ab initio methods. The overall exothe rmicity 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 cataly ze the reaction via the formation of HOCl . Cl-, ClH . HOCl . Cl- and Cl-. H2O intermediate ion-molecule complexes or by interacting with a concerted four-center transition state of the reaction of HOCl + HCl. (C) 1997 Published by Elsevier Science B.V.