| Item type |
学術雑誌論文 / Journal Article(1) |
| 公開日 |
2016-02-03 |
| タイトル |
|
|
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 |
| DOI |
|
|
|
関連識別子 |
https://doi.org/10.1002/qua.24022 |
|
|
関連名称 |
10.1002/qua.24022 |
| キーワード |
|
|
主題 |
DFT calculation, terephthalate dianion, H-atom abstraction, OH addition, 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
Itoh, Shigeo
Nishikiori, Hiromasa
|
| 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 |
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 |
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） |
|
| 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 |
| 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 |
|
|
URL |
http://gateway.isiknowledge.com/gateway/Gateway.cgi?&GWVersion=2&SrcAuth=ShinshuUniv&SrcApp=ShinshuUniv&DestLinkType=FullRecord&DestApp=WOS&KeyUT=000313898900005 |
Density_functional_theory_studies_addition_abstraction.pdf (1.3 MB)
