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

Anton Sergeevich Nizovtsev 1
Anton Sergeevich Nizovtsev
, 
Alexey Vasilievich Baklanov 1, 2
Alexey Vasilievich Baklanov
10.1016/j.mencom.2010.11.013
Published 2010-11-02
Communication , Volume 20, Issue 6, 340-342
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Nizovtsev A. S., Baklanov A. V. Potential energy surface and rate constant of the inversion substitution reactions CH3X+O2 → CH3O2•+X• (X=SH, NO2) // Mendeleev Communications. 2010. Vol. 20. No. 6. pp. 340-342.
GOST all authors (up to 50) Copy
Nizovtsev A. S., Baklanov A. V. Potential energy surface and rate constant of the inversion substitution reactions CH3X+O2 → CH3O2•+X• (X=SH, NO2) // Mendeleev Communications. 2010. Vol. 20. No. 6. pp. 340-342.
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TY - JOUR
DO - 10.1016/j.mencom.2010.11.013
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2010.11.013
TI - Potential energy surface and rate constant of the inversion substitution reactions CH3X+O2 → CH3O2•+X• (X=SH, NO2)
T2 - Mendeleev Communications
AU - Nizovtsev, Anton Sergeevich
AU - Baklanov, Alexey Vasilievich
PY - 2010
DA - 2010/11/02
PB - Mendeleev Communications
SP - 340-342
IS - 6
VL - 20
ER -
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@article{2010_Nizovtsev,
author = {Anton Sergeevich Nizovtsev and Alexey Vasilievich Baklanov},
title = {Potential energy surface and rate constant of the inversion substitution reactions CH3X+O2 → CH3O2•+X• (X=SH, NO2)},
journal = {Mendeleev Communications},
year = {2010},
volume = {20},
publisher = {Mendeleev Communications},
month = {Nov},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2010.11.013},
number = {6},
pages = {340--342},
doi = {10.1016/j.mencom.2010.11.013}
}
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Nizovtsev, Anton Sergeevich, and Alexey Vasilievich Baklanov. “Potential energy surface and rate constant of the inversion substitution reactions CH3X+O2 → CH3O2•+X• (X=SH, NO2).” Mendeleev Communications, vol. 20, no. 6, Nov. 2010, pp. 340-342. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2010.11.013.

Keywords

ab initio calculations
inversion substitution reactions
molecular oxygen
rate constant
transition state theory

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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