Mechanistic Study of the Reactions of Methyl Peroxy Radical with Methanol or Hydroxyl Methyl Radical

The Journal of Physical Chemistry. a
Zhongrui ZhaoZhijun Li

Abstract

An ab initio and direct dynamic study of the reactions of CH3O2 + CH3OH and CH3O2 + CH2OH has been carried out over the temperature range of 300-1500 K. All stationary points were calculated at the MP2/aug-cc-pVTZ level of theory for CH3O2 + CH3OH or at the M06-2X/MG3S level of theory for CH3O2 + CH2OH and identified for the local minimum. The energetic parameters were refined at the QCISD(T)/cc-pVTZ and CCSD(T)/aug-cc-pVTZ levels of theory. For the reaction of CH3OO + CH3OH, two hydrogen abstraction channels producing CH3OOH + CH2OH (R1) and CH3OOH + CH3O (R2) were confirmed. These two channels consist of the same reversible first step involving the formation of a prereactive complex in the entrance channel. The rate constants of these two channels have been calculated by canonical transition station theory (TST) and canonical variational transition station theory (VTST) with Eckart tunneling correction and compared with the available literature data. The positive temperature dependence of the rate constants was observed. The tunneling effect is important at low temperature and decreases with an increase of the temperature. The contribution of R1 to the total rate constant is dominant, with branching ratios of 0.93 at 500 K an...Continue Reading

References

May 26, 2006·The Journal of Physical Chemistry. a·Lance E ChristensenJoseph S Francisco
Mar 26, 2011·The Journal of Physical Chemistry. a·S Hosein Mousavipour, Zahra Homayoon
Nov 6, 2013·Journal of Computational Chemistry·Sébastien CanneauxEric Henon
Dec 24, 2015·The Journal of Chemical Physics·Andrew M LaunderHenry F Schaefer
Oct 18, 2016·Nature Communications·Jean-François MüllerJozef Peeters
Jun 15, 2017·Physical Chemistry Chemical Physics : PCCP·Xiaoyu LiDonald G Truhlar

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Citations

Nov 1, 2018·Physical Chemistry Chemical Physics : PCCP·Rafael A Jara-ToroGustavo A Pino
Aug 9, 2019·The Journal of Physical Chemistry. a·Xiaowen WangZhongwei Meng
Jan 16, 2019·The Journal of Physical Chemistry. a·Xiaowen WangZhijun Li

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