||Transition-State-Theory Calculations for Reactions of OH with Haloalkanes.
Cohen, N. ;
Benson, S. W. ;
||Aerospace Corp., Los Angeles, CA. ;University of Southern California, Los Angeles. Loker Hydrocarbon Research Inst.;Environmental Protection Agency, Research Triangle Park, NC. Atmospheric Sciences Research Lab.
Molecular vibration ;
Activation energy ;
Chemical reactions ;
Hydroxyl radicals ;
Chemical reaction kinetics
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A method previously used for extrapolating rate coefficients for reactions of OH radicals with alkanes and of 0 atoms with alkanes using conventional transition state theory is applied to reactions of OH radicals with ten halomethanes. Particular attention is given to the problem of estimating the vibrational frequencies in the activated complexes. Values of the entropy of activation for each reaction are calculated, which, together with the experimental values of k(298), are used to calculate k(T) at higher temperatures. The calculated values differ from experimental values by no more than 25%.