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1 2007

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The Mechanism and Kinetics of the Reaction of ClONO2 with Cl-

Chi S. M., Wang N., Xu N., Xin W. Y., Xu S. C., Li G. B.

Polish Journal of Chemistry

2007

Vol. 81, nr 9

1641-1654

Three original three-dimensional Potential Energy Surfaces (PESes) of the reaction have been obtained by Density Functional Theory calculation using the 6-311+G(d) basis to prove an assumption that there action of ClONO2 + Cl- Ž NO3 - + Cl2 in a gas phase is built up of two simpler reactions: ClONO2 + Cl- Ž (O2NOClCl)- and (O2NOClCl)- Ž NO3 - + Cl2. The PESes indicate that the inter mediate compound (O2NOClCl)- called Potential Well Compound (PWC) is trapped by a potential energy well of -13.2 kcal/mol deep. The (O2NOClCl)- PWC in a gas phase is a stable compound at low temperatures and will be examined in the low-temperature in frared spectra. The decomposition of (O2NOClCl)- in a gas phase is dominated by its dynamic effects, and its kinetics is predicted in the present work. In heterogeneous chemistry how ever, the (O2NOClCl)- PWC can not be stable even at ~180 K, due to H2O solvation, leading to decomposition of the PWC. Solvation mechanism for the total reaction has been suggested in this paper.