{"created":"2023-05-15T14:38:05.824960+00:00","id":49152,"links":{},"metadata":{"_buckets":{"deposit":"bb555888-3b8b-4ed5-8bc3-78c4210516d0"},"_deposit":{"created_by":1,"id":"49152","owners":[1],"pid":{"revision_id":0,"type":"depid","value":"49152"},"status":"published"},"_oai":{"id":"oai:repo.qst.go.jp:00049152","sets":["1"]},"author_link":["495931","495927","495929","495928","495922","495932","495921","495923","495926","495924","495925","495919","495930","495920"],"item_8_biblio_info_7":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2018-05","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"11","bibliographicPageEnd":"3922","bibliographicPageStart":"3911","bibliographicVolumeNumber":"51","bibliographic_titles":[{"bibliographic_title":"Macromolecules"}]}]},"item_8_description_5":{"attribute_name":"抄録","attribute_value_mlt":[{"subitem_description":"The crystal structure of polydiacetylene giant single crystal has been\nanalyzed on the basis of the two different methods of wide-angle neutron diffraction and X-ray diffraction. The X-ray result gives us the total electron density distribution [ρ(x)] of polymer chain. The neutron result tells the positions of atomic nuclei, which can allow us to speculate the electron density distributions [ρ0(x)] around the nonbonded isolated atoms. As a result, the so-called bonded (or deformed) electron density Δρ(x) [≡ ρ(x) − ρ0(x) = ρX(x) − ρN(x)], i.e., the electron density distribution due to the conjugation among the covalently bonded atoms along the polymer chain, can be estimated using the two information obtained by the X-ray and neutron data analyses (the so-called X-ray−neutron subtraction (X−N) method). The present report is the first example of the application of X−N method to the synthetic polymer species. The Δρ(x) derived for polydiacetylene was found similar to that of the low-molecular-weight model compound having the similar electronically conjugated chemical formula. The Δρ(x) was calculated by the density functional theory, which was in a good agreement with the experimental result qualitatively.","subitem_description_type":"Abstract"}]},"item_8_relation_14":{"attribute_name":"DOI","attribute_value_mlt":[{"subitem_relation_type_id":{"subitem_relation_type_id_text":"10.1021/acs.macromol.8b00650","subitem_relation_type_select":"DOI"}}]},"item_8_relation_17":{"attribute_name":"関連サイト","attribute_value_mlt":[{"subitem_relation_name":[{"subitem_relation_name_text":"https://pubs.acs.org/doi/10.1021/acs.macromol.8b00650"}],"subitem_relation_type_id":{"subitem_relation_type_id_text":"https://pubs.acs.org/doi/10.1021/acs.macromol.8b00650","subitem_relation_type_select":"URI"}}]},"item_8_source_id_9":{"attribute_name":"ISSN","attribute_value_mlt":[{"subitem_source_identifier":"0024-9297","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":"田代, 孝二"}],"nameIdentifiers":[{"nameIdentifier":"495919","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"日下, 勝弘"}],"nameIdentifiers":[{"nameIdentifier":"495920","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"細谷, 孝明"}],"nameIdentifiers":[{"nameIdentifier":"495921","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"大原, 高志"}],"nameIdentifiers":[{"nameIdentifier":"495922","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"塙坂, 真"}],"nameIdentifiers":[{"nameIdentifier":"495923","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"吉澤, 功徳"}],"nameIdentifiers":[{"nameIdentifier":"495924","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"山元, 博子"}],"nameIdentifiers":[{"nameIdentifier":"495925","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"新村, 信雄"}],"nameIdentifiers":[{"nameIdentifier":"495926","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"田中 伊知朗"}],"nameIdentifiers":[{"nameIdentifier":"495927","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"栗原, 和男"}],"nameIdentifiers":[{"nameIdentifier":"495928","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"黒木, 良太"}],"nameIdentifiers":[{"nameIdentifier":"495929","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"玉田, 太郎"}],"nameIdentifiers":[{"nameIdentifier":"495930","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"栗原 和男","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"495931","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"玉田 太郎","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"495932","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":"Structure Analysis and Derivation of Deformed Electron Density Distribution of Polydiacetylene Giant Single Crystal by the Combination of X-ray and Neutron Diffraction Data","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"Structure Analysis and Derivation of Deformed Electron Density Distribution of Polydiacetylene Giant Single Crystal by the Combination of X-ray and Neutron Diffraction Data"}]},"item_type_id":"8","owner":"1","path":["1"],"pubdate":{"attribute_name":"公開日","attribute_value":"2018-08-29"},"publish_date":"2018-08-29","publish_status":"0","recid":"49152","relation_version_is_last":true,"title":["Structure Analysis and Derivation of Deformed Electron Density Distribution of Polydiacetylene Giant Single Crystal by the Combination of X-ray and Neutron Diffraction Data"],"weko_creator_id":"1","weko_shared_id":-1},"updated":"2023-05-15T23:20:57.467298+00:00"}