Atmospheric Autoxidation of Amines
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Atmospheric Autoxidation of Amines. / Møller, Kristian H.; Berndt, Torsten; Kjaergaard, Henrik G.
I: Environmental Science and Technology, Bind 54, Nr. 18, 15.09.2020, s. 11087-11099.Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
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TY - JOUR
T1 - Atmospheric Autoxidation of Amines
AU - Møller, Kristian H.
AU - Berndt, Torsten
AU - Kjaergaard, Henrik G.
PY - 2020/9/15
Y1 - 2020/9/15
N2 - Autoxidation has been acknowledged as a major oxidation pathway in a broad range of atmospherically important compounds including isoprene, monoterpenes, and very recently, dimethyl sulfide. Here, we present a high-level theoretical multiconformer transition-state theory study of the atmospheric autoxidation in amines exemplified by the atmospherically important trimethylamine (TMA) and dimethylamine and generalized by the study of the larger diethylamine. Overall, we find that the initial hydrogen shift reactions have rate coefficients greater than 0.1 s-1 and autoxidation is thus an important atmospheric pathway for amines. This autoxidation efficiently leads to the formation of hydroperoxy amides, a new type of atmospheric nitrogen-containing compounds, and for TMA, we experimentally confirm this. The conversion of amines to hydroperoxy amides may have important implications for nucleation and growth of atmospheric secondary organic aerosols and atmospheric OH recycling.
AB - Autoxidation has been acknowledged as a major oxidation pathway in a broad range of atmospherically important compounds including isoprene, monoterpenes, and very recently, dimethyl sulfide. Here, we present a high-level theoretical multiconformer transition-state theory study of the atmospheric autoxidation in amines exemplified by the atmospherically important trimethylamine (TMA) and dimethylamine and generalized by the study of the larger diethylamine. Overall, we find that the initial hydrogen shift reactions have rate coefficients greater than 0.1 s-1 and autoxidation is thus an important atmospheric pathway for amines. This autoxidation efficiently leads to the formation of hydroperoxy amides, a new type of atmospheric nitrogen-containing compounds, and for TMA, we experimentally confirm this. The conversion of amines to hydroperoxy amides may have important implications for nucleation and growth of atmospheric secondary organic aerosols and atmospheric OH recycling.
U2 - 10.1021/acs.est.0c03937
DO - 10.1021/acs.est.0c03937
M3 - Journal article
C2 - 32786344
AN - SCOPUS:85091126208
VL - 54
SP - 11087
EP - 11099
JO - Environmental Science & Technology
JF - Environmental Science & Technology
SN - 0013-936X
IS - 18
ER -
ID: 260401015