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The Tropospheric Oxidation of Methyl hydrotrioxide (CH3OOOH) by Hydroxyl Radical

Abstract

We have employed high level theoretical methods to investigate the oxidation of Methyl hydrotrioxide by hydroxyl radical, which is of interest for atmospheric purposes. The reaction can proceed either by abstraction of the terminal hydrogen atom of the OOH group, producing CH3O + O2 + H2O, or by abstraction of one hydrogen atom of the CH3 group, leading to the formation of the H2CO + HO2 + H2O. The rate constants for both reactions at 298K are computed to be 4.7 x 10-11 and 2.1 x 10-12 cm3·molecule-1·s-1, respectively, that is, the abstraction of the terminal hydrogen atom of the OOH group is about 22 times faster than the abstraction of one hydrogen atom of the CH3 group. The rate constant for the whole CH3OOOH + OH reaction is computed to be 4.9 x 10-11 cm3·molecule-1·s-1. Our calculations predict branching ratios ranging between 99.0 and 93.9% for the formation of methoxy radical plus molecular oxygen and water, and between 1.0 and 6.1% for the formation of formaldehyde plus hydroperoxyl radical and water, in the 225-325 K temperature range. The lifetime of CH3OOOH in the troposphere is predicted to range from of 1.8 hours at 225 K, raising up to 3.9 hours at 275 K and decreasing to 0.2 hours at 310 K. The CH3OOO and CH2OOOH radicals have been also investigated.

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Publication details

The article was received on 16 Jul 2018, accepted on 10 Oct 2018 and first published on 10 Oct 2018


Article type: Paper
DOI: 10.1039/C8CP04486D
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    The Tropospheric Oxidation of Methyl hydrotrioxide (CH3OOOH) by Hydroxyl Radical

    J. M. Anglada and A. Sole, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP04486D

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