WEKO3
アイテム
{"_buckets": {"deposit": "cf70a3f1-b7d1-4c2d-bdd7-e6c59d8cf966"}, "_deposit": {"created_by": 1, "id": "80361", "owners": [1], "pid": {"revision_id": 0, "type": "depid", "value": "80361"}, "status": "published"}, "_oai": {"id": "oai:repo.qst.go.jp:00080361", "sets": ["1"]}, "author_link": ["888263", "888267", "888260", "888271", "888261", "888264", "888266", "888269", "888265", "888270", "888262", "888268"], "item_8_biblio_info_7": {"attribute_name": "書誌情報", "attribute_value_mlt": [{"bibliographicIssueDates": {"bibliographicIssueDate": "2020-08", "bibliographicIssueDateType": "Issued"}, "bibliographicIssueNumber": "7", "bibliographicPageEnd": "539", "bibliographicPageStart": "535", "bibliographicVolumeNumber": "54", "bibliographic_titles": [{"bibliographic_title": "Free Radical Research"}]}]}, "item_8_description_5": {"attribute_name": "抄録", "attribute_value_mlt": [{"subitem_description": "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\u0027-methylquercetin (2\u0027-MeQue), 5\u0027-methylquercetin (5\u0027-MeQue), and 2\u0027,5\u0027-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.", "subitem_description_type": "Abstract"}]}, "item_8_publisher_8": {"attribute_name": "出版者", "attribute_value_mlt": [{"subitem_publisher": "Taylor \u0026 Francis"}]}, "item_8_relation_14": {"attribute_name": "DOI", "attribute_value_mlt": [{"subitem_relation_type_id": {"subitem_relation_type_id_text": "10.1080/10715762.2020.1813887", "subitem_relation_type_select": "DOI"}}]}, "item_8_relation_17": {"attribute_name": "関連サイト", "attribute_value_mlt": [{"subitem_relation_type_id": {"subitem_relation_type_id_text": "https://www.tandfonline.com/doi/abs/10.1080/10715762.2020.1813887", "subitem_relation_type_select": "URI"}}]}, "item_8_source_id_9": {"attribute_name": "ISSN", "attribute_value_mlt": [{"subitem_source_identifier": "1071-5762", "subitem_source_identifier_type": "ISSN"}]}, "item_access_right": {"attribute_name": "アクセス権", "attribute_value_mlt": [{"subitem_access_right": "metadata only access", "subitem_access_right_uri": "http://purl.org/coar/access_right/c_14cb"}]}, "item_creator": {"attribute_name": "著者", "attribute_type": "creator", "attribute_value_mlt": [{"creatorNames": [{"creatorName": "Nakanishi, Ikuo"}], "nameIdentifiers": [{"nameIdentifier": "888260", "nameIdentifierScheme": "WEKO"}]}, {"creatorNames": [{"creatorName": "Ohkubo, Kei"}], "nameIdentifiers": [{"nameIdentifier": "888261", "nameIdentifierScheme": "WEKO"}]}, {"creatorNames": [{"creatorName": "Shoji, Yoshimi"}], "nameIdentifiers": [{"nameIdentifier": "888262", "nameIdentifierScheme": "WEKO"}]}, {"creatorNames": [{"creatorName": "Fujitaka, Yuya"}], "nameIdentifiers": [{"nameIdentifier": "888263", "nameIdentifierScheme": "WEKO"}]}, {"creatorNames": [{"creatorName": "Shimoda, Kei"}], "nameIdentifiers": [{"nameIdentifier": "888264", "nameIdentifierScheme": "WEKO"}]}, {"creatorNames": [{"creatorName": "Ken-ichiro, Matsumoto"}], "nameIdentifiers": [{"nameIdentifier": "888265", "nameIdentifierScheme": "WEKO"}]}, {"creatorNames": [{"creatorName": "Fukuhara, Kiyoshi"}], "nameIdentifiers": [{"nameIdentifier": "888266", "nameIdentifierScheme": "WEKO"}]}, {"creatorNames": [{"creatorName": "Hamada, Hiroki"}], "nameIdentifiers": [{"nameIdentifier": "888267", "nameIdentifierScheme": "WEKO"}]}, {"creatorNames": [{"creatorName": "Nakanishi, Ikuo", "creatorNameLang": "en"}], "nameIdentifiers": [{"nameIdentifier": "888268", "nameIdentifierScheme": "WEKO"}]}, {"creatorNames": [{"creatorName": "Ohkubo, Kei", "creatorNameLang": "en"}], "nameIdentifiers": [{"nameIdentifier": "888269", "nameIdentifierScheme": "WEKO"}]}, {"creatorNames": [{"creatorName": "Shoji, Yoshimi", "creatorNameLang": "en"}], "nameIdentifiers": [{"nameIdentifier": "888270", "nameIdentifierScheme": "WEKO"}]}, {"creatorNames": [{"creatorName": "Matsumoto, Kenichiro", "creatorNameLang": "en"}], "nameIdentifiers": [{"nameIdentifier": "888271", "nameIdentifierScheme": "WEKO"}]}]}, "item_language": {"attribute_name": "言語", "attribute_value_mlt": [{"subitem_language": "eng"}]}, "item_resource_type": {"attribute_name": "資源タイプ", "attribute_value_mlt": [{"resourcetype": "journal article", "resourceuri": "http://purl.org/coar/resource_type/c_6501"}]}, "item_title": "Relationship between the Radical-Scavenging Activity of Selected Flavonols and Thermodynamic Parameters Calculated by Density Functional Theory", "item_titles": {"attribute_name": "タイトル", "attribute_value_mlt": [{"subitem_title": "Relationship between the Radical-Scavenging Activity of Selected Flavonols and Thermodynamic Parameters Calculated by Density Functional Theory"}]}, "item_type_id": "8", "owner": "1", "path": ["1"], "permalink_uri": "https://repo.qst.go.jp/records/80361", "pubdate": {"attribute_name": "公開日", "attribute_value": "2020-08-17"}, "publish_date": "2020-08-17", "publish_status": "0", "recid": "80361", "relation": {}, "relation_version_is_last": true, "title": ["Relationship between the Radical-Scavenging Activity of Selected Flavonols and Thermodynamic Parameters Calculated by Density Functional Theory"], "weko_shared_id": -1}
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 |