This article is cited in 2 papers

Potential energy surface and rate constant of the inversion substitution reactions CH₃X+O₂ → CH₃O₂^•+X^• (X=SH, NO₂)

A. S. Nizovtsev^a, A. V. Baklanov<sup>ab

a</sup> V.V. Voevodsky Institute of Chemical Kinetics and Combustion, Siberian Branch of the Russian Academy of Sciences, Novosibirsk, Russian Federation
^b Department of Physics, Novosibirsk State University, Novosibirsk, Russian Federation

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.

Keywords: inversion substitution reactions, molecular oxygen, ab initio calculations, transition state theory, rate constant.

Language: English

DOI: 10.1016/j.mencom.2010.11.013

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