氧化单基的乙过氧基激素启动的氧化:功能组对反应通路的影响
Ida Karppinen1, Dominika Pasik1,2, Nanna Myllys1,2
1Department of Chemistry, University of Helsinki Helsinki 00014 Finland nanna.myllys@helsinki.fi.
概括
计算研究表明,由乙过氧基 (APR) 启动的氧化氧化单聚 (单聚) 导致不同的二次有机气溶 (SOA) 产量. 卡维醇的立体异构体显著影响SOA的形成,从萨比诺,乌贝卢隆和卡中可能产生高的SOA产量.
科学领域:
- 大气化学 大气化学
- 有机化学 有机化学
- 环境科学 环境科学
背景情况:
- 生物性挥发性有机化合物 (BVOCs) 在大气中氧化,形成低挥发性化合物.
- 这些化合物有助于二次有机气溶 (SOA) 的形成,影响气候和人类健康.
研究的目的:
- 研究由乙过氧基 (APR) 启动的氧化单烯 (单烯) 的氧化途径.
- 确定这些途径对二次有机气溶 (SOA) 产量的影响.
- 将单二烯的氧化行为与它们的单二烯对应物进行比较.
主要方法:
- 利用计算方法研究APR启动的氧化反应.
- 分析了包括APR加法,环开放和C-C键裂变在内的反应途径.
- 检查了立体异构对特定单类物质反应结果的影响.
主要成果:
- 在APR加算后,对Sabinol的环状重组结果为43%.
- 烯醇和α-烯醇由于C-C键裂变而显示出较低的SOA产量.
- 卡维的SOA产量高度依赖于立体同位素:S-同位素产生的闭物种,R-同位素产生的可氧化基基.
- 预计沙比诺,乌贝卢隆和卡的SOA产量很高.
- 乌贝卢隆和卡可以通过乙过氧基激素启动快速自氧化.
结论:
- 由APR启动的单烯酸氧化途径与单烯有显著差异,影响SOA产量.
- 立体化学在某些单类物质 (如卡维奥尔) 的大气命运中起着至关重要的作用.
- 虽然APR启动的氧化是小的大气路径,但它有助于形成影响SOA生产的低挥发性化合物.
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