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Theoretical study of hydroxyl radical (OH˙) induced decomposition of tert-butyl methyl ether (MTBE)

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Abstract

We have characterized the various pathways for OH radical (OH˙) induced decomposition of tert-butyl methyl ether (MTBE) and found an oxidative pathway that leads to complete degradation under the prerequisite that OH radicals are present in excess. A simple polarizable continuum model is used to predict the behavior in an aqueous medium and the behavior is unchanged compared to that in the gas phase. The computational study has also revealed some of the fundamental aspects of hydrogen transfer from asymmetric ethers; the ˙OH assisted hydrogen abstraction has a barrier when the reaction takes place at a distance from the heteroatom, that is, at the tert-butyl group, whereas hydrogen abstraction from the methyl group proceeds without a barrier. The addition of ˙OH to (CH3)3COCH2˙ also proceeds without a barrier, and so does hydrogen abstraction from the resulting adduct ((CH3)3COCH2OH) to form (CH3)3COCH(OH)˙. However, a barrier is yet again found in the hydrogen abstraction from the latter to form (CH3)3COCH[double bond, length as m-dash]O and yet again in the formation of the formyl radical (CH3)3COC[double bond, length as m-dash]O˙ by hydrogen abstraction. The latter is the last step before the final stage of complete oxidation of MTBE to form CO2.

Graphical abstract: Theoretical study of hydroxyl radical (OH˙) induced decomposition of tert-butyl methyl ether (MTBE)

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Article information


Submitted
17 Dec 2019
Accepted
06 Feb 2020
First published
07 Feb 2020

Environ. Sci.: Processes Impacts, 2020, Advance Article
Article type
Paper

Theoretical study of hydroxyl radical (OH˙) induced decomposition of tert-butyl methyl ether (MTBE)

B. S. Tawabini, O. J. Nielsen and T. I. Sølling, Environ. Sci.: Processes Impacts, 2020, Advance Article , DOI: 10.1039/C9EM00588A

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