Kinetics of the formation reactions of trichloro- and tribromomethyl hypohalites and alcohols in the gas-phase: Theoretical study

2007

Abstract The CX3OY molecules (X = Cl, Br and Y = H, F, Cl, Br) can be formed in the atmosphere by the recombination CX3 + OY and CX3O + Y reactions. In the present study the results of a theoretical analysis of the kinetics and thermochemistry of this class of reactions are performed. The molecular properties of the reactants and products were derived from ab initio calculations. The high-pressure limiting rate constants for the recombination reactions were evaluated using a version of the statistical adiabatic channel model. The kinetic equations derived in this study allow a description of the kinetics of the reactions under investigation in the temperature range of 200–400 K.