Journal Article

FZJ-2017-07260

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Theoretical Study of the Reaction of Carbonyl Oxide with Nitrogen Dioxide: CH 2 OO + NO 2

Vereecken, L. (Corresponding author)FZJ* ; Nguyen, H. M. T.

2017
Wiley New York, NY

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Please use a persistent id in citations: http://hdl.handle.net/2128/23334  doi:10.1002/kin.21112

Abstract: The reaction mechanism of the reaction of the Criegee intermediate CH2OO with NO2 was investigated using quantum chemical and theoretical kinetic methodologies. The reaction shows a rich chemistry, though the number of channels that effectively contribute at room temperature is limited. The theoretical characterization of the entrance transition states was hampered by strongly multireference wave functions. The predicted rate coefficient k(298 K) = 4.4 × 10−12 cm3 molecule−1 s−1 thus carries a large uncertainty, but is in agreement with literature data. We find that the CH2OO + NO2 reaction reacts by adduct formation, near-exclusively forming nitro-peroxy radicals, •OOCH2NO2. These will react as other alkylperoxy radicals in the atmosphere, ultimately generating CH2O and regenerating NO2 in most reaction conditions. The product predictions contrast with earlier experimental work showing NO3 formation, but support other observations of adduct products.

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Contributing Institute(s):

1. Troposphäre (IEK-8)

Research Program(s):

1. 243 - Tropospheric trace substances and their transformation processes (POF3-243) (POF3-243)

Appears in the scientific report 2017

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Database coverage:
; ; Current Contents - Physical, Chemical and Earth Sciences ; Ebsco Academic Search ; IF < 5 ; JCR ; Nationallizenz ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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