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Computational Study of the Rate Coefficients for the Reactions of NO2 with CH3NHNH, CH3NNH2, and CH2NHNH2
https://jaxa.repo.nii.ac.jp/records/22683
https://jaxa.repo.nii.ac.jp/records/226833c991e47-9626-4c45-8bc6-9b5a5f77ee41
Item type | 学術雑誌論文 / Journal Article(1) | |||||
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公開日 | 2016-06-21 | |||||
タイトル | ||||||
言語 | en | |||||
タイトル | Computational Study of the Rate Coefficients for the Reactions of NO2 with CH3NHNH, CH3NNH2, and CH2NHNH2 | |||||
言語 | ||||||
言語 | eng | |||||
資源タイプ | ||||||
資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||
資源タイプ | journal article | |||||
アクセス権 | ||||||
アクセス権 | metadata only access | |||||
アクセス権URI | http://purl.org/coar/access_right/c_14cb | |||||
著者 |
菅野, 望
× 菅野, 望× 谷, 洋海× 大門, 優× 寺島, 洋史× 吉川, 典彦× 越, 光男× Kanno, Nozomu× Tani, Hiroumi× Daimon, Yu× Terashima, Hiroshi× Yoshikawa, Norihiko× Koshi, Mitsuo |
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著者所属 | ||||||
名古屋大学 | ||||||
著者所属 | ||||||
宇宙航空研究開発機構(JAXA) | ||||||
著者所属 | ||||||
宇宙航空研究開発機構(JAXA) | ||||||
著者所属 | ||||||
東京大学 | ||||||
著者所属 | ||||||
名古屋大学 | ||||||
著者所属 | ||||||
横浜国立大学 | ||||||
著者所属(英) | ||||||
en | ||||||
Nagoya University | ||||||
著者所属(英) | ||||||
en | ||||||
Japan Aerospace Exploration Agency (JAXA) | ||||||
著者所属(英) | ||||||
en | ||||||
Japan Aerospace Exploration Agency (JAXA) | ||||||
著者所属(英) | ||||||
en | ||||||
The University of Tokyo | ||||||
著者所属(英) | ||||||
en | ||||||
Nagoya University | ||||||
著者所属(英) | ||||||
en | ||||||
Yokohama National University | ||||||
出版者 | ||||||
出版者 | アメリカ化学会 | |||||
出版者(英) | ||||||
出版者 | American Chemical Society | |||||
書誌情報 |
en : The Journal of Physical Chemistry A 巻 119, 号 28, p. 7659-7667, 発行日 2015-05-13 |
|||||
抄録(英) | ||||||
内容記述タイプ | Other | |||||
内容記述 | The reactions of NO2 with cis-/trans-CH3NHNH, CH3NNH2 and CH2NHNH2 have been studied theoretically by quantum chemical calculations and steady-state unimolecular master equation analysis based on RRKM theory. The barrier heights for the roaming transition states between nitro (RNO2) and nitrite (RONO) isomerization reactions and those for the concerted HONO and HNO2 elimination reactions from RNO2 and RONO, affect the pressure dependences of the product-specific rate coefficients. At ambient temperature and pressure, the dominant product of the reactions of NO2 with cis-/trans-CH3NHNH and CH2NHNH2 would be expected to be HONO with trans-CH3NNH and CH2NNH2, respectively, whereas it is CH3N(NH2)NO2 for CH3NNH2 + NO2. The product-specific rate coefficients for the titled and related reactions on the same potential energy surfaces were proposed for kinetics modeling. | |||||
内容記述 | ||||||
内容記述タイプ | Other | |||||
内容記述 | 形態: カラー図版あり | |||||
内容記述(英) | ||||||
内容記述タイプ | Other | |||||
内容記述 | Physical characteristics: Original contains color illustrations | |||||
ISSN | ||||||
収録物識別子タイプ | ISSN | |||||
収録物識別子 | 0022-3654 | |||||
書誌レコードID | ||||||
収録物識別子タイプ | NCID | |||||
収録物識別子 | AA00704789 | |||||
DOI | ||||||
識別子タイプ | DOI | |||||
関連識別子 | http://dx.doi.org/10.1021/acs.jpca.5b00987 | |||||
関連名称 | info:doi/10.1021/acs.jpca.5b00987 | |||||
資料番号 | ||||||
内容記述タイプ | Other | |||||
内容記述 | 資料番号: PA1610065000 |