Atmospheric Autoxidation of Amines

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Standard

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

Harvard

Møller, KH, Berndt, T & Kjaergaard, HG 2020, 'Atmospheric Autoxidation of Amines', Environmental Science and Technology, bind 54, nr. 18, s. 11087-11099. https://doi.org/10.1021/acs.est.0c03937

APA

Møller, K. H., Berndt, T., & Kjaergaard, H. G. (2020). Atmospheric Autoxidation of Amines. Environmental Science and Technology, 54(18), 11087-11099. https://doi.org/10.1021/acs.est.0c03937

Vancouver

Møller KH, Berndt T, Kjaergaard HG. Atmospheric Autoxidation of Amines. Environmental Science and Technology. 2020 sep. 15;54(18):11087-11099. https://doi.org/10.1021/acs.est.0c03937

Author

Møller, Kristian H. ; Berndt, Torsten ; Kjaergaard, Henrik G. / Atmospheric Autoxidation of Amines. I: Environmental Science and Technology. 2020 ; Bind 54, Nr. 18. s. 11087-11099.

Bibtex

@article{d443013949df423995b02eec94c4b08a,
title = "Atmospheric Autoxidation of Amines",
abstract = "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.",
author = "M{\o}ller, {Kristian H.} and Torsten Berndt and Kjaergaard, {Henrik G.}",
year = "2020",
month = sep,
day = "15",
doi = "10.1021/acs.est.0c03937",
language = "English",
volume = "54",
pages = "11087--11099",
journal = "Environmental Science & Technology",
issn = "0013-936X",
publisher = "American Chemical Society",
number = "18",

}

RIS

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