WEKO3
アイテム
Relationship between the Radical-Scavenging Activity of Selected Flavonols and Thermodynamic Parameters Calculated by Density Functional Theory
https://repo.qst.go.jp/records/80361
https://repo.qst.go.jp/records/803619855a7f0-589e-45d2-aadd-bea412ce7d2c
| Item type | 学術雑誌論文 / Journal Article(1) | |||||
|---|---|---|---|---|---|---|
| 公開日 | 2020-08-17 | |||||
| タイトル | ||||||
| タイトル | Relationship between the Radical-Scavenging Activity of Selected Flavonols and Thermodynamic Parameters Calculated by Density Functional Theory | |||||
| 言語 | ||||||
| 言語 | eng | |||||
| 資源タイプ | ||||||
| 資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||
| 資源タイプ | journal article | |||||
| アクセス権 | ||||||
| アクセス権 | metadata only access | |||||
| アクセス権URI | http://purl.org/coar/access_right/c_14cb | |||||
| 著者 |
Nakanishi, Ikuo
× Nakanishi, Ikuo× Ohkubo, Kei× Shoji, Yoshimi× Fujitaka, Yuya× Shimoda, Kei× Ken-ichiro, Matsumoto× Fukuhara, Kiyoshi× Hamada, Hiroki× Nakanishi, Ikuo× Ohkubo, Kei× Shoji, Yoshimi× Matsumoto, Kenichiro |
|||||
| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | The relationship between radical-scavenging rate constant (k) in an aprotic medium and thermodynamic parameters calculated by density functional theory (DFT) was investigated for 7 flavonols, which are myricetin (Myr), quercetin (Que), morin (More), kaempferol (Kae), 2'-methylquercetin (2'-MeQue), 5'-methylquercetin (5'-MeQue), and 2',5'-dimethylquercetin (Me(2)Que). The k values were determined for the reaction between the flavonols and galvinoxyl radical used as a reactivity model of reactive oxygen species in deaerated acetonitrile at 298 K. The energy difference values (D(HT), HT: hydrogen transfer) between the flavonoid and the corresponding radicals, which equal to the relative O-H bond dissociation energies of the OH groups in the flavonols and ionization potentials (IP) were calculated by DFT at the B3LYP/6-31++G(d) level with C-PCM salvation model parameterized for acetonitrile. Among the 7 flavonols used in this study, calculated IP values of 4 flavonols exhibited a linear correlation with log k, suggesting that the radical-scavenging reaction of these flavonols may proceed via an electron transfer as the rate determining step. | |||||
| 書誌情報 |
Free Radical Research 巻 54, 号 7, p. 535-539, 発行日 2020-08 |
|||||
| 出版者 | ||||||
| 出版者 | Taylor & Francis | |||||
| ISSN | ||||||
| 収録物識別子タイプ | ISSN | |||||
| 収録物識別子 | 1071-5762 | |||||
| DOI | ||||||
| 識別子タイプ | DOI | |||||
| 関連識別子 | 10.1080/10715762.2020.1813887 | |||||
| 関連サイト | ||||||
| 識別子タイプ | URI | |||||
| 関連識別子 | https://www.tandfonline.com/doi/abs/10.1080/10715762.2020.1813887 | |||||
