{"created":"2021-03-01T06:20:52.822588+00:00","id":17824,"links":{},"metadata":{"_buckets":{"deposit":"bd237854-0ab8-4d80-a243-ea3be61c8c23"},"_deposit":{"id":"17824","owners":[],"pid":{"revision_id":0,"type":"depid","value":"17824"},"status":"published"},"_oai":{"id":"oai:soar-ir.repo.nii.ac.jp:00017824","sets":["1221:1222"]},"author_link":["49758","49759","49760"],"item_1628147817048":{"attribute_name":"出版タイプ","attribute_value_mlt":[{"subitem_version_resource":"http://purl.org/coar/version/c_ab4af688f83e57aa","subitem_version_type":"AM"}]},"item_6_biblio_info_6":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2013-02-15","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"4","bibliographicPageEnd":"422","bibliographicPageStart":"418","bibliographicVolumeNumber":"113","bibliographic_titles":[{"bibliographic_title":"INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY"}]}]},"item_6_description_20":{"attribute_name":"抄録","attribute_value_mlt":[{"subitem_description":"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.","subitem_description_type":"Abstract"}]},"item_6_description_30":{"attribute_name":"資源タイプ（コンテンツの種類）","attribute_value_mlt":[{"subitem_description":"Article","subitem_description_type":"Other"}]},"item_6_description_5":{"attribute_name":"引用","attribute_value_mlt":[{"subitem_description":"INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. 113(4):418-422 (2013)","subitem_description_type":"Other"}]},"item_6_link_3":{"attribute_name":"信州大学研究者総覧へのリンク","attribute_value_mlt":[{"subitem_link_text":"Tanaka, Nobuaki","subitem_link_url":"http://soar-rd.shinshu-u.ac.jp/profile/ja.gpDFyhne.html"},{"subitem_link_text":"Nishikiori, Hiromasa","subitem_link_url":"http://soar-rd.shinshu-u.ac.jp/profile/ja.upkFbpkh.html"}]},"item_6_link_67":{"attribute_name":"WoS","attribute_value_mlt":[{"subitem_link_url":"http://gateway.isiknowledge.com/gateway/Gateway.cgi?&GWVersion=2&SrcAuth=ShinshuUniv&SrcApp=ShinshuUniv&DestLinkType=FullRecord&DestApp=WOS&KeyUT=000313898900005"}]},"item_6_publisher_4":{"attribute_name":"出版者","attribute_value_mlt":[{"subitem_publisher":"WILEY-BLACKWELL"}]},"item_6_relation_48":{"attribute_name":"DOI","attribute_value_mlt":[{"subitem_relation_name":[{"subitem_relation_name_text":"10.1002/qua.24022"}],"subitem_relation_type_id":{"subitem_relation_type_id_text":"https://doi.org/10.1002/qua.24022","subitem_relation_type_select":"DOI"}}]},"item_6_rights_62":{"attribute_name":"権利","attribute_value_mlt":[{"subitem_rights":"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."}]},"item_6_source_id_35":{"attribute_name":"ISSN","attribute_value_mlt":[{"subitem_source_identifier":"0020-7608","subitem_source_identifier_type":"ISSN"}]},"item_6_source_id_40":{"attribute_name":"書誌レコードID","attribute_value_mlt":[{"subitem_source_identifier":"AA00680884","subitem_source_identifier_type":"NCID"}]},"item_creator":{"attribute_name":"著者","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"Tanaka,  Nobuaki"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Itoh,  Shigeo"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Nishikiori,  Hiromasa"}],"nameIdentifiers":[{}]}]},"item_files":{"attribute_name":"ファイル情報","attribute_type":"file","attribute_value_mlt":[{"accessrole":"open_date","date":[{"dateType":"Available","dateValue":"2016-02-03"}],"displaytype":"detail","filename":"Density_functional_theory_studies_addition_abstraction.pdf","filesize":[{"value":"1.3 MB"}],"format":"application/pdf","licensefree":"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.","licensetype":"license_note","mimetype":"application/pdf","url":{"label":"Density_functional_theory_studies_addition_abstraction.pdf","url":"https://soar-ir.repo.nii.ac.jp/record/17824/files/Density_functional_theory_studies_addition_abstraction.pdf"},"version_id":"f5ee3a15-0289-4c42-9f2a-568fdb334e69"}]},"item_keyword":{"attribute_name":"キーワード","attribute_value_mlt":[{"subitem_subject":"DFT calculation","subitem_subject_scheme":"Other"},{"subitem_subject":"terephthalate dianion","subitem_subject_scheme":"Other"},{"subitem_subject":"H-atom abstraction","subitem_subject_scheme":"Other"},{"subitem_subject":"OH addition","subitem_subject_scheme":"Other"},{"subitem_subject":"transition state theory","subitem_subject_scheme":"Other"}]},"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":"Density functional theory studies on the addition and abstraction reactions of OH radicals with terephthalate dianions","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"Density functional theory studies on the addition and abstraction reactions of OH radicals with terephthalate dianions","subitem_title_language":"en"}]},"item_type_id":"6","owner":"1","path":["1222"],"pubdate":{"attribute_name":"PubDate","attribute_value":"2016-02-03"},"publish_date":"2016-02-03","publish_status":"0","recid":"17824","relation_version_is_last":true,"title":["Density functional theory studies on the addition and abstraction reactions of OH radicals with terephthalate dianions"],"weko_creator_id":"1","weko_shared_id":-1},"updated":"2022-12-14T04:30:50.619114+00:00"}