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Theoretical study of the OH-initiated atmospheric oxidation mechanism of perfluoro methyl vinyl ether, CF3OCF=CF2

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Vereecken,  L.
Atmospheric Chemistry, Max Planck Institute for Chemistry, Max Planck Society;

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Crowley,  J. N.
Atmospheric Chemistry, Max Planck Institute for Chemistry, Max Planck Society;

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Amedro,  D.
Atmospheric Chemistry, Max Planck Institute for Chemistry, Max Planck Society;

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Citation

Vereecken, L., Crowley, J. N., & Amedro, D. (2015). Theoretical study of the OH-initiated atmospheric oxidation mechanism of perfluoro methyl vinyl ether, CF3OCF=CF2. Physical Chemistry Chemical Physics, 17(43), 28697-28704. doi:10.1039/c5cp04839g.


Cite as: https://hdl.handle.net/11858/00-001M-0000-0029-2A2E-5
Abstract
Product formation in the reaction of perfluorinated methyE vinyE ether, CF3OCF=CF2, with OH radicals is studied theoretically using the M06-2X/aug-cc-pVTZ and CCSD(T) Eevek of theory. The stable end-products in an oxidative atmosphere are predicted to be perfluorinated methyE formate, CF3OCFO, and fluorinated glycolaldehyde, CFOCF2OH, both with CF2O as coproduct. The prediction of glycolaldehyde as a product contrasts with experimental data, which found perfluoro glyoxal, CFOCFO, instead. The most likely explanation for this apparent disagreement is conversion of CFOCF2OH to CFOCFO, e.g. by multiple catalytic agents present in the reaction mixture, wall reactions, and/or photolysis. The formation routes for the glyoxal product proposed in eater work appear unlikely, and are not supported by theoretical or related experimental work.