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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >2 and H2O2 Reactions with CH2OO/anti-CH3CHOO in the Oligomer Formation: A Theoretical Perspective]]>
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2 and H2O2 Reactions with CH2OO/anti-CH3CHOO in the Oligomer Formation: A Theoretical Perspective]]>

机译：<！[cdata [ho 2 和h 2 o 2 与ch 2 oo / 抗生素形成中的抗 -CH 3 choo：理论透视图]]>

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Understanding Criegee chemistry has become one of the central topics in atmospheric studies recently. Ozonolysis of unsaturated hydrocarbons is believed to be an important pathway of secondary organic aerosol (SOA). However, the SOA formation mechanisms via Criegee chemistry are still poorly understood. Here, we systematically study the competition between HO2 and H2O2 reactions with CH2OO/anti-CH3CHOO in the oligomer formations. The calculated results show that oligomers having Criegee intermediates as the chain units are produced by the sequential addition of Criegee intermediates (CIs) to HO2 and H2O2 molecules. The addition reactions are predicted to be strongly exothermic, and the apparent activation barriers are estimated to be negative, suggesting that these reactions are feasible both thermochemically and dynamically. Compared to the barriers of 4CH2OO + HO2 and 4CH2OO + H2O2 reactions, it can be found that the first two CH2OO addition reactions in the former case are favored, while the last two CH2OO addition reactions in the latter case are preferable. A similar conclusion is also obtained from those of the 4anti-CH3CHOO + HO2/H2O2 systems. The mechanistic insights can motivate future experimental studies of the effect of longer-chain CIs on the formation of SOA, which plays an important role on air quality and climate change.]]>
机译：<！[cdata [ src ='http://pubs.acs.org/appl/literatum/publisher/achs/journals/content/jpcafh/2017/jpcafh.2017.121.issue-37/acs.jpca.7b05951/ 20170915 / Images / Medium / JP-2017-059516_0007.GIF“>了解Criegee化学已成为最近大气研究中的中央主题之一。不饱和烃的臭氧溶解是二次有机气溶胶（SOA）的重要途径。然而，通过Criegee化学的SOA形成机制仍然很差。在这里，我们系统地研究了HO 2 和h 2 O 2 反应之间的竞争与ch 2 oo / < i>反寡聚物形成中的抗 -ch 3 choo。计算结果表明，具有作为链单元作为链单元的裂口中间体的低聚物是通过顺序添加Criaegee中间体（CIS）至HO 2 和H 2 O 2 分子。预计添加反应是强烈放热的，并且估计表观活化屏障估计是阴性的，表明这些反应是可行的热化学和动态的。与4Ch 2 OO + HO 2 和4ch 2 oo + h 2 o 相比的屏障相比。 2 反应，可以发现前两种壳体中的前两个CH 2 OO加法反应是有利的，而最后两个CH 2 OO加法反应在后一种情况下是优选的。也可以从4℃的4℃的那些中获得类似的结论.3 3 choo + ho 2 / h 2 O 2 系统。机械洞察力可以激励未来对长链CI对SOA形成的影响的未来实验研究，这对空气质量和气候变化起着重要作用。]>

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