کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
6327077 | 1619764 | 2015 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Mechanism and thermal rate constant for the gas-phase ozonolysis of acenaphthylene in the atmosphere
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کلمات کلیدی
موضوعات مرتبط
علوم زیستی و بیوفناوری
علوم محیط زیست
شیمی زیست محیطی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Due to its prevalent presence, it is critical to clarify the atmospheric fate of acenaphthylene (Ary). In this paper, the reaction mechanism of the gas-phase ozonolysis of Ary was investigated by using quantum chemistry methods. Possible reaction pathways were discussed, and the theoretical results were compared with the available experimental data. The rate constants of the crucial elementary reactions were determined by the Rice-Ramsperger-Kassel-Marcus (RRKM) theory. The main products include secondary ozonide, naphthalene-1,8-dicarbaldehyde, 1,8-naphthalic anhydride, oxaacenaphthylene-2-one, 1-naphthaldehyde, 2-hydroxy-1-naphthaldehyde, and α-hydroxyhydroperoxide. The reaction of the unsaturated cyclo-pentafused ring with O3 is the dominant pathway. The overall rate constant of the O3 addition reaction is 5.31 Ã 10â 16 cm3 moleculeâ 1 sâ 1 at 298 K and 1 atm. The atmospheric lifetime of Ary determined by O3 is about 0.75 h. This work provides a comprehensive investigation of the ozonolysis of Ary and should help to understand its atmospheric fate.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Science of The Total Environment - Volume 514, 1 May 2015, Pages 344-350
Journal: Science of The Total Environment - Volume 514, 1 May 2015, Pages 344-350
نویسندگان
Juan Dang, Xiangli Shi, Qingzhu Zhang, Jingtian Hu, Wenxing Wang,