{"created":"2023-06-19T07:23:44.028977+00:00","id":8472,"links":{},"metadata":{"_buckets":{"deposit":"bdb391c3-dfa1-441e-8bc1-a1c30f40f2a5"},"_deposit":{"created_by":5,"id":"8472","owners":[5],"pid":{"revision_id":0,"type":"depid","value":"8472"},"status":"published"},"_oai":{"id":"oai:gifu-pu.repo.nii.ac.jp:00008472","sets":["147:186"]},"author_link":["24503","4538","25674"],"item_1_biblio_info_14":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"1990-06-30","bibliographicIssueDateType":"Issued"},"bibliographicPageEnd":"54","bibliographicPageStart":"49","bibliographicVolumeNumber":"39","bibliographic_titles":[{"bibliographic_title":"岐阜藥科大學紀要"},{"bibliographic_title":"The annual proceedings of Gifu College of Pharmacy","bibliographic_titleLang":"en"}]}]},"item_1_creator_8":{"attribute_name":"著者名(英)","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"KUZUYA, MASAYUKI","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"4538","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"NOGUCHI, AKIHIRO","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"24503","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"KONDO, SHINICHI","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"25674","nameIdentifierScheme":"WEKO"}]}]},"item_1_description_1":{"attribute_name":"ページ属性","attribute_value_mlt":[{"subitem_description":"P(論文)","subitem_description_type":"Other"}]},"item_1_description_12":{"attribute_name":"抄録(英)","attribute_value_mlt":[{"subitem_description":"We have carried out the molecular orbital calculations supported by the modified MNDO methods (MNDO/H, Modified MNDO and Am1) to study the self-associations of formic acid, 2-pyridone and its tautomer, 2-pyridinol. The greater self-association energy of 2-pyridone than that of 2-pyridinol was shown in all the methods. The calculated self-association energies of formic acid and 2-pyridone by the MNDO/H method were well compatible with the experimental values. However, the difference in energy between two tautomers of 2-pyridone was too small to reproduce the experimentally known values. On the other hand, it was found that the Modified MNDO method was invalid for the doubly hydrogen-bonded systems. The AM1 method have been shown to give a proper account of the tautomeric features of 2-pyridone, although the calculated energies of hydrogen-bonding were only about a half the experimental values.","subitem_description_type":"Other"}]},"item_1_source_id_13":{"attribute_name":"雑誌書誌ID","attribute_value_mlt":[{"subitem_source_identifier":"AN00053514","subitem_source_identifier_type":"NCID"}]},"item_1_text_10":{"attribute_name":"著者所属(英)","attribute_value_mlt":[{"subitem_text_language":"en","subitem_text_value":"Department of Pharmaceutical Physical Chemistry, Gifu Pharmaceutical University/Department of Pharmaceutical Physical Chemistry, Gifu Pharmaceutical University/Department of Pharmaceutical Physical Chemistry, Gifu Pharmaceutical University"}]},"item_1_text_9":{"attribute_name":"著者所属(日)","attribute_value_mlt":[{"subitem_text_value":"岐阜薬科大学/岐阜薬科大学/岐阜薬科大学"}]},"item_files":{"attribute_name":"ファイル情報","attribute_type":"file","attribute_value_mlt":[{"accessrole":"open_date","date":[{"dateType":"Available","dateValue":"1990-06-30"}],"displaytype":"detail","filename":"KJ00000072398.pdf","filesize":[{"value":"347.9 kB"}],"format":"application/pdf","licensetype":"license_note","mimetype":"application/pdf","url":{"url":"https://gifu-pu.repo.nii.ac.jp/record/8472/files/KJ00000072398.pdf"},"version_id":"6c5fa937-740b-4bce-ae0e-fdb522456a57"}]},"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":"departmental bulletin paper","resourceuri":"http://purl.org/coar/resource_type/c_6501"}]},"item_title":"<Regular Article>Evaluation of Self-Association Energies of 2-Pyridone Tautomers by Modified MNDO Methods","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"<Regular Article>Evaluation of Self-Association Energies of 2-Pyridone Tautomers by Modified MNDO Methods","subitem_title_language":"en"}]},"item_type_id":"1","owner":"5","path":["186"],"pubdate":{"attribute_name":"公開日","attribute_value":"1990-06-30"},"publish_date":"1990-06-30","publish_status":"0","recid":"8472","relation_version_is_last":true,"title":["<Regular Article>Evaluation of Self-Association Energies of 2-Pyridone Tautomers by Modified MNDO Methods"],"weko_creator_id":"5","weko_shared_id":5},"updated":"2023-06-19T08:15:26.422303+00:00"}