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Reaction:   CH₃CCl₃ + ·OH → H₂O + CCl₃CH₂
Reaction order:   2
Temperature:   200 - 2000 K
Rate expression:   2.53x10^-25 [cm³/molecule s] (T/298 K)^4.30 e^{582 [J/mole]/RT}
Category:  Theory
Data type:   Transition state theory
Comments:   The ab initio direct dynamics approach is employed to study the hydrogen abstraction reaction of CH₃CCl₃ + OH. The potential energy surface (PES) information is obtained at the MP2/6-311G(d,p) and G3(MP2) (single-point) levels of theory. A hydrogen-bonded complex is located in the reactant channel. Dynamics calculations are performed by variational transition-state theory with the interpolated single-point energy approach (VTST-ISPE). Canonical variational transition-state theory and a small curvature tunneling correction are included to calculate the rate constants within 200-2000 K. The calculations show that the variational effect is small and the tunneling effect is significant in the lower temperature range.

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Rate constant values calculated from the Arrhenius expression: