Potential energy surface and rate constant of the inversion substitution reactions CH3X + O2 → CH3O2? + X? (X = SH,NO2) |
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| Authors: | Anton S Nizovtsev Alexey V Baklanov |
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| Institution: | 1. Institute of Chemical Kinetics and Combustion, Siberian Branch of the Russian Academy of Sciences, 630090 Novosibirsk, Russian Federation;2. Department of Physics, Novosibirsk State University, 630090 Novosibirsk, Russian Federation |
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| Abstract: | The temperature dependence of the rate constant of the inversion substitution reactions CH3X + O2 → CH3O2? + X? (X = SH, NO2), can be expressed as k = 6.8 × 10–12(T/1000)1.49exp(–62816 cal mol–1/RT) cm3 s–1 (X = SH) and k = 6.8 × 10–12(T/1000)1.26 × × exp(–61319 cal mol–1/RT) cm3 s–1 (X = NO2), as found with the use of high-level quantum chemical methods and the transition state theory. |
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