Abstract
B3LYP/6-31G ** calculations were performed on the chlorination of NH 3 by HOCl, considering explicit participation of zero, one, two, three and four water molecules. Detailed analysis of the free energy profiles shows the mechanism is water-assisted. Cl transfer from the O of HOCl to the N of NH 3 is accompanied by proton transfers along a chain of hydrogen-bonded water molecules. Preferential stabilisation of the transition structure arises from cooperative fluctuations involving the hydrogen-bonded chain of water molecules. Calculations show solvent reorganization associated with proton translocations is coupled with Cl transfer in the vicinity of the transition structure.
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