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Addition of OH radical to halogenated aromatic hydrocarbons

Reaction of OH radical with fluorinated and chlorinated benzene is considered a model reaction for the atmospheric degradation of halogenated aromatic toxic pollutants (dioxins, biphenils...). The addition of OH radical to fluorinated and chlorinated benzene has been investigated by using Moller-Plesset ab initio (MP2/6-31+G(d, p)) and B3LYP density functional calculations (B3LYP/6-31G(d, p)). The geometries of prereaction complexes, transition states, and products are determined for addition on all possible positions on the aromatic ring. Arrhenius rate constants are calculated for these reactions.

OH radical; atmosphere; halogenated aromatic compounds

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