| ○種別 (必須): | □ | 学術論文 (審査論文)
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| ○言語 (必須): | □ | 英語
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| ○著者 (必須): | 1. | 吉田 達貞
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| 2. | (英) Hirozumi Koji (日) (読)
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| 3. | (英) Harada Masataka (日) (読)
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| 4. | (英) Hitaoka Seiji (日) (読)
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| 5. | 中馬 寛
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| ○題名 (必須): | □ | (英) Density Functional Theory Study of Hydrogen Atom Abstraction form a Series of para-Substituted Phenols: Why is the Hammett sigma p+ Constant Able to Represent Radical Reaction Rates? (日)
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| ○要約 (任意): | □ | (英) The rate of hydrogen atom abstraction from phenolic compounds by a radical is known to be often linear with the Hammett substitution constant (+), defined using the S(N)1 solvolysis rates of substituted cumyl chlorides. Nevertheless, a physicochemical reason for the above "empirical fact" has not been fully revealed. The transition states of complexes between the 2,2-diphenyl-1-picrylhydrazyl radical (dpph·) and a series of para-substituted phenols were determined by DFT (Density Functional Theory) calculations, and then the activation energy as well as the homolytic bond dissociation energy of the O-H bond and charge distribution in the transition state were calculated. The heterolytic bond dissociation energy of the C-Cl bond and charge distribution in the corresponding para-substituted cumyl chlorides were calculated in parallel. Excellent correlations among (+), charge distribution, and activation and bond dissociation energies revealed quantitatively that there is a strong similarity between the two reactions, showing that the electron-deficiency of the -electron system conjugated with a substituent plays a crucial role in determining rates of the two reactions. The results provide a new insight into and physicochemical understanding of (+) in the hydrogen abstraction from substituted phenols by a radical. (日)
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| ○キーワード (推奨): |
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| ○誌名 (必須): | □ | The Journal of Organic Chemistry ([アメリカ化学会])
(pISSN: 0022-3263, eISSN: 1520-6904)
| ○ISSN (任意): | □ | 1520-6904
ISSN: 0022-3263
(pISSN: 0022-3263, eISSN: 1520-6904) Title: The Journal of organic chemistryTitle(ISO): J Org ChemPublisher: American Chemical Society (NLM Catalog)
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| ○巻 (必須): | □ | 76
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| ○号 (必須): | □ | 11
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| ○頁 (必須): | □ | 4564 4570
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| ○都市 (任意): |
| ○年月日 (必須): | □ | 西暦 2011年 4月 18日 (平成 23年 4月 18日)
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| ○URL (任意): |
| ○DOI (任意): | □ | 10.1021/jo200450p (→Scopusで検索)
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| ○PMID (任意): | □ | 21500806 (→Scopusで検索)
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| ○WOS (任意): | □ | 000291128300022
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| ○備考 (任意): | 1. | (英) Article.Affiliation: Institute of Health Biosciences, The University of Tokushima Graduate School , 1-78 Shomachi, Tokushima 770-8505, Japan. (日)
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| 2. | (英) Article.PublicationTypeList.PublicationType: Journal Article (日)
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