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Computational study of the reaction between chloroacetone and OH radical
http://hdl.handle.net/10091/17164
http://hdl.handle.net/10091/17164e44629f8-2925-4b5b-bc57-f7b9030fd258
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
Computational_study_reaction_chloroacetone_OH_radical.pdf (1.0 MB)
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| Item type | 学術雑誌論文 / Journal Article(1) | |||||||||||
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| 公開日 | 2013-09-18 | |||||||||||
| タイトル | ||||||||||||
| タイトル | Computational study of the reaction between chloroacetone and OH radical | |||||||||||
| 言語 | ||||||||||||
| 言語 | eng | |||||||||||
| DOI | ||||||||||||
| 関連識別子 | https://doi.org/10.1016/j.comptc.2013.07.040 | |||||||||||
| 関連名称 | 10.1016/j.comptc.2013.07.040 | |||||||||||
| キーワード | ||||||||||||
| 主題 | Chloroacetone, OH radical, DFT, OH addition, H-atom abstraction | |||||||||||
| 資源タイプ | ||||||||||||
| 資源 | http://purl.org/coar/resource_type/c_6501 | |||||||||||
| タイプ | journal article | |||||||||||
| 著者 |
Tanaka, Nobuaki
× Tanaka, Nobuaki
× Yamagishi, Satoshi
× Nishikiori, Hiromasa
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| 信州大学研究者総覧へのリンク | ||||||||||||
| 氏名 | Tanaka, Nobuaki | |||||||||||
| URL | http://soar-rd.shinshu-u.ac.jp/profile/ja.gpDFyhne.html | |||||||||||
| 信州大学研究者総覧へのリンク | ||||||||||||
| 氏名 | Nishikiori, Hiromasa | |||||||||||
| URL | http://soar-rd.shinshu-u.ac.jp/profile/ja.upkFbpkh.html | |||||||||||
| 出版者 | ||||||||||||
| 出版者 | ELSEVIER SCIENCE BV | |||||||||||
| 引用 | ||||||||||||
| 内容記述 | COMPUTATIONAL AND THEORETICAL CHEMISTRY. 1020:108-112 (2013) | |||||||||||
| 書誌情報 |
COMPUTATIONAL AND THEORETICAL CHEMISTRY 巻 1020, p. 108-112, 発行日 2013-09 |
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| 抄録 | ||||||||||||
| 内容記述 | In this study, the reaction of the chloroacetone with OH radical was studied theoretically using density functional theory (DFT) and transition state theory. The potential energy surface of the reaction was calculated at the CAM-B3LYP/6-311++G(2d,2p) and M06-2X/6-311++G(2d,2p) levels. We initially considered four possible reaction paths: (1) the hydrogen atom abstraction from chloroacetone by OH radical; (2) the addition of the OH radical to the carbonyl carbon; (3) chlorine atom abstraction; and (4) SN2 displacement. The conventional transition state theory was employed to calculate the rate constants. The hydrogen abstraction from the ?CH2Cl group was found to be dominant. Since, the predicted total rate constant at the CAM-B3LYP/6-311++G(2d,2p) level was in good agreement with the experimental value at 298 K, the level of theory used in this study to describe this reaction is appropriate. | |||||||||||
| 資源タイプ（コンテンツの種類） | ||||||||||||
| ISSN | ||||||||||||
| 収録物識別子タイプ | ISSN | |||||||||||
| 収録物識別子 | 2210-271X | |||||||||||
| 書誌レコードID | ||||||||||||
| 収録物識別子タイプ | NCID | |||||||||||
| 収録物識別子 | AA12611200 | |||||||||||
| 権利 | ||||||||||||
| 権利情報 | Copyright© 2013 Elsevier B.V. | |||||||||||
| 出版タイプ | ||||||||||||
| 出版タイプ | AM | |||||||||||
| 出版タイプResource | http://purl.org/coar/version/c_ab4af688f83e57aa | |||||||||||
| WoS | ||||||||||||
| URL | http://gateway.isiknowledge.com/gateway/Gateway.cgi?&GWVersion=2&SrcAuth=ShinshuUniv&SrcApp=ShinshuUniv&DestLinkType=FullRecord&DestApp=WOS&KeyUT=000324966300014 | |||||||||||
