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  1. 060 工学部
  2. 0601 学術論文

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
Density_functional_theory_studies_addition_abstraction.pdf Density_functional_theory_studies_addition_abstraction.pdf (1.3 MB)
Item type 学術雑誌論文 / Journal Article(1)
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

WEKO 49758

Tanaka, Nobuaki

Search repository
Itoh, Shigeo

× Itoh, Shigeo

WEKO 49759

Itoh, Shigeo

Search repository
Nishikiori, Hiromasa

× Nishikiori, Hiromasa

WEKO 49760

Nishikiori, Hiromasa

Search repository
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
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
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