Theoretical study on NO3-initiated oxidation of acenaphthene in the atmosphere
Theoretical study on NO3-initiated oxidation of acenaphthene in the atmosphere
复制标题
大气中NO3引发苊氧化的理论研究
DOI：
10.1139/v07-137
复制
发表时间：
2008-02
影响因子：
1.1
通讯作者：
中科院分区：
文献类型：
--
作者：
苊分布广泛且有毒，因此引起重大环境问题。与NO3自由基的反应是苊夜间重要的大气损失过程。在这项工作中，利用高级分子轨道理论研究了NO3引发的苊的大气氧化反应的机理。所有相关物种的几何形状均已在 MPWB1K 水平上通过 6-31G(d,p) 基组进行了优化。单点能量计算在MPWB1K/6–311+G(3df,2p)水平上进行。还研究了可能的副反应。首次揭示了几种能量上有利的反应途径。关键词：苊，NO3自由基，反应机理，产物信息，氧化降解。
Acenaphthene is widespread and toxic, and thus of substantial environmental concern. The reaction with NO3 radicals is an important atmospheric loss process of acenaphthene at night time. In this work, the mechanism for the NO3-initiated atmospheric oxidation reaction of acenaphthene has been studied using high level molecular orbital theory. Geometries of all the related species have been optimized at the MPWB1K level with the 6–31G(d,p) basis set. The single-point energy calculations have been carried out at the MPWB1K/6–311+G(3df,2p) level. The possible secondary reactions were also studied. Several energetically favorable reaction pathways were revealed for the first time.Key words: acenaphthene, NO3 radicals, reaction mechanism, product information, oxidation degradation.
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影响因子：
8.8
作者：
Zhu, LZ;Wang, J
通讯作者：
Wang, J
影响因子：
11.4
作者：
Lin Wang;R. Atkinson;J. Arey
通讯作者：
Lin Wang;R. Atkinson;J. Arey
影响因子：
5.9
作者：
H. Tokiwa;Y. Ohnishi;H. Rosenkranz
通讯作者：
H. Tokiwa;Y. Ohnishi;H. Rosenkranz
影响因子：
5
作者：
Nielsen, T
通讯作者：
Nielsen, T
影响因子：
11.4
作者：
Lim, LH;Harrison, RM;Harrad, S
通讯作者：
Harrad, S