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Density functional theory studies on the addition and abstraction reactions of OH radicals with terephthalate dianions
http://hdl.handle.net/10091/00018593
9a25e5c5-83ad-4f55-99b5-053e3a881c7d
名前 / ファイル | ライセンス | アクション | |
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Item type | 学術雑誌論文 / Journal Article(1) | |||||
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公開日 | 2016-02-03 | |||||
タイトル | ||||||
言語 | en | |||||
タイトル | Density functional theory studies on the addition and abstraction reactions of OH radicals with terephthalate dianions | |||||
言語 | ||||||
言語 | eng | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | DFT calculation | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | terephthalate dianion | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | H-atom abstraction | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | OH addition | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | transition state theory | |||||
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× Itoh, Shigeo× 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 | WILEY-BLACKWELL | |||||
引用 | ||||||
内容記述タイプ | Other | |||||
内容記述 | INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. 113(4):418-422 (2013) | |||||
書誌情報 |
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 巻 113, 号 4, p. 418-422, 発行日 2013-02-15 |
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抄録 | ||||||
内容記述タイプ | Abstract | |||||
内容記述 | The addition and abstraction reactions of OH radicals with terephthalate dianions are investigated by density functional theory calculations that include solvent effects. Geometry optimizations of the reactants, products, and transition state species are performed for the potential reaction paths. For the addition reactions, those targeting the ipso- and ortho-carbons are predicted to be exoergic. The H-atom abstraction reaction is also predicted to be exoergic. On the basis of the rate constants calculated by means of the transition state theory, the H-atom abstraction reaction is determined to be the thermochemically favored path. (C) 2012 Wiley Periodicals, Inc. | |||||
資源タイプ(コンテンツの種類) | ||||||
内容記述タイプ | Other | |||||
内容記述 | Article | |||||
ISSN | ||||||
収録物識別子タイプ | ISSN | |||||
収録物識別子 | 0020-7608 | |||||
書誌レコードID | ||||||
収録物識別子タイプ | NCID | |||||
収録物識別子 | AA00680884 | |||||
DOI | ||||||
関連識別子 | ||||||
識別子タイプ | DOI | |||||
関連識別子 | https://doi.org/10.1002/qua.24022 | |||||
関連名称 | ||||||
関連名称 | 10.1002/qua.24022 | |||||
権利 | ||||||
権利情報 | This is the peer reviewed version of the following article: Tanaka, N., Itoh, S. and Nishikiori, H. (2013), Density functional theory studies on the addition and abstraction reactions of OH radicals with terephthalate dianions. Int. J. Quantum Chem., 113: 418–422. doi:10.1002/qua.24022, which has been published in final form at https://doi.org/10.1002/qua.24022 . This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Self-Archiving. | |||||
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 | ||||||
表示名 | Web of Science | |||||
URL | http://gateway.isiknowledge.com/gateway/Gateway.cgi?&GWVersion=2&SrcAuth=ShinshuUniv&SrcApp=ShinshuUniv&DestLinkType=FullRecord&DestApp=WOS&KeyUT=000313898900005 |