NO、NO2和O2存在下CH3CH2NCH3自由基反应的理论研究

IF 1.8 4区地球科学 Q3 GEOCHEMISTRY & GEOPHYSICS

Journal of Atmospheric and Solar-Terrestrial Physics Pub Date : 2025-02-01 DOI:10.1016/j.jastp.2025.106420

Fei Liu , Chenggang Lu , Yizhen Tang , Yaru Pan

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引用次数: 0

摘要

采用量子化学方法研究了氨基自由基CH3CH2NCH3在NO、NO2和O2存在下的反应。研究发现，CH3CH2NCH3与NO、NO2反应时，主要生成CH3CH2N(CH3)NO、CH3CH2N(CH3)NO2和CH3CH2N(CH3)ONO，而CH3CH2NCH3在氧气存在下，CH3CH=NCH3和CH3CH2N=CH2也可以生成。时间依赖密度泛函理论（TDDFT）计算表明，CH3CH2N(CH3)NO和CH3CH2N(CH3)ONO在阳光下可以进行光解，而CH3CH2N(CH3)NO2在白天不能进行光解。对比（CH3）2N、（CH3CH2）2N和CH3CH2NCH3与NO、NO2和O2的反应表明，不对称取代烷基对稳定产物的形成起着显著的作用。

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Theoretical investigations on the reactions of CH3CH2NCH3 radicals in the presence of NO, NO2 and O2

The reactions of CH₃CH₂NCH₃ amino radicals in the presence of NO, NO₂ and O₂ were investigated by quantum chemistry methods. It was found that CH₃CH₂N(CH₃)NO, CH₃CH₂N(CH₃)NO₂ and CH₃CH₂N(CH₃)ONO can be formed dominantly when CH₃CH₂NCH₃ reacts with NO and NO₂, while CH₃CH=NCH₃ and CH₃CH₂N=CH₂ will be feasible when CH₃CH₂NCH₃ is in the presence of oxygen. Time dependent density functional theory (TDDFT) calculation shows that CH₃CH₂N(CH₃)NO and CH₃CH₂N(CH₃)ONO can photolyze under the sunlight, while CH₃CH₂N(CH₃)NO₂ cannot undergo photolysis in the daytime. Comparisons among the reactions of (CH₃)₂N, (CH₃CH₂)₂N and CH₃CH₂NCH₃ with NO, NO₂ and O₂ indicate that the asymmetric substituted alkyl groups will play a notable role in the formation of stable products.

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来源期刊

Journal of Atmospheric and Solar-Terrestrial Physics 地学-地球化学与地球物理

CiteScore

4.10

自引率

5.30%

发文量

审稿时长

6 months

期刊介绍： The Journal of Atmospheric and Solar-Terrestrial Physics (JASTP) is an international journal concerned with the inter-disciplinary science of the Earth''s atmospheric and space environment, especially the highly varied and highly variable physical phenomena that occur in this natural laboratory and the processes that couple them. The journal covers the physical processes operating in the troposphere, stratosphere, mesosphere, thermosphere, ionosphere, magnetosphere, the Sun, interplanetary medium, and heliosphere. Phenomena occurring in other "spheres", solar influences on climate, and supporting laboratory measurements are also considered. The journal deals especially with the coupling between the different regions. Solar flares, coronal mass ejections, and other energetic events on the Sun create interesting and important perturbations in the near-Earth space environment. The physics of such "space weather" is central to the Journal of Atmospheric and Solar-Terrestrial Physics and the journal welcomes papers that lead in the direction of a predictive understanding of the coupled system. Regarding the upper atmosphere, the subjects of aeronomy, geomagnetism and geoelectricity, auroral phenomena, radio wave propagation, and plasma instabilities, are examples within the broad field of solar-terrestrial physics which emphasise the energy exchange between the solar wind, the magnetospheric and ionospheric plasmas, and the neutral gas. In the lower atmosphere, topics covered range from mesoscale to global scale dynamics, to atmospheric electricity, lightning and its effects, and to anthropogenic changes.