Author/Authors :
Richardson، نويسنده , , Steven L. and Francisco، نويسنده , , Joseph S. and Mebel، نويسنده , , Alexander M. and Morokuma، نويسنده , , Keiji، نويسنده ,
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.
