Atmospheric Autoxidation of Amines.,Environmental Science & Technology

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Atmospheric Autoxidation of Amines.
Environmental Science & Technology ( IF 10.8 ) Pub Date : 2020-08-13 , DOI: 10.1021/acs.est.0c03937
Kristian H Møller ₁ , Torsten Berndt ₂ , Henrik G Kjaergaard ₁

Affiliation

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.

中文翻译：

胺的大气自氧化。

自氧化已被认为是广泛的对大气重要的化合物（包括异戊二烯，单萜和最近的二甲基硫醚）中的主要氧化途径。在这里，我们提出了一种高水平的多胺过渡态理论研究，以胺中的大气自氧化为例，这对大气中重要的三甲胺（TMA）和二甲胺为例，并通过对较大的二乙胺的研究进行了概括。总的来说，我们发现初始氢转移反应的速率系数大于0.1 s ^–1因此，自氧化是胺类重要的大气途径。这种自氧化作用有效地导致了氢过氧化酰胺的形成，这是一种新型的大气含氮化合物，对于TMA，我们通过实验证实了这一点。胺向氢过氧酰胺的转化可能对大气次级有机气溶胶的成核和生长以及大气OH的回收具有重要意义。

更新日期：2020-09-15

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