{"created":"2024-08-23T02:57:01.398798+00:00","id":2011486,"links":{},"metadata":{"_buckets":{"deposit":"8e41b130-da59-428e-8dce-302a75304f80"},"_deposit":{"created_by":17,"id":"2011486","owner":"17","owners":[17],"pid":{"revision_id":0,"type":"depid","value":"2011486"},"status":"published"},"_oai":{"id":"oai:nagoya.repo.nii.ac.jp:02011486","sets":["320:321:322"]},"author_link":[],"control_number":"2011486","item_1615768549627":{"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_1629683748249":{"attribute_name":"日付","attribute_value_mlt":[{"subitem_date_issued_datetime":"2025-07-17","subitem_date_issued_type":"Available"}]},"item_9_biblio_info_6":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2024-07-17","bibliographicIssueDateType":"Issued"},"bibliographic_titles":[{"bibliographic_title":"Journal of the American Chemical Society","bibliographic_titleLang":"en"}]}]},"item_9_description_4":{"attribute_name":"内容記述","attribute_value_mlt":[{"subitem_description":"Recent advent of diverse chemical entities necessitates a re-evaluation of chemical bond concepts, underscoring the importance of experimental evidence. Our prior study introduced a general methodology, termed Core Differential Fourier Synthesis (CDFS), for mapping the distribution of valence electron density (VED) in crystalline substances within real space. In this study, we directly compare the VED distributions obtained through CDFS with those derived from high-accuracy theoretical calculation using long-range corrected density functional theory, which quantitatively reproduces accurate orbital energies. This comparison serves to demonstrate the precision of the CDFS in replicating complex details. The VED patterns observed experimentally exhibited detailed structures and phases of wave functions indicative of sp3 hybrid orbitals, closely aligning with theoretical predictions. This alignment underscores the utility of our approach in gathering quantum chemical data experimentally, a crucial step for discussing the chemical properties, such as reaction mechanisms.","subitem_description_language":"en","subitem_description_type":"Abstract"},{"subitem_description":"Published online: 17 July 2024","subitem_description_language":"en","subitem_description_type":"Other"}]},"item_9_publisher_32":{"attribute_name":"出版者","attribute_value_mlt":[{"subitem_publisher":"ACS Publications","subitem_publisher_language":"en"}]},"item_9_relation_43":{"attribute_name":"関連情報","attribute_value_mlt":[{"subitem_relation_type":"isVersionOf","subitem_relation_type_id":{"subitem_relation_type_id_text":"https://doi.org/10.1021/jacs.4c05673","subitem_relation_type_select":"DOI"}}]},"item_9_rights_12":{"attribute_name":"権利","attribute_value_mlt":[{"subitem_rights":"This document is the Accepted Manuscript version of a Published Work that appeared in final form in [Journal of the American Chemical Society], copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see [https://pubs.acs.org/articlesonrequest/AOR-VUEIZ2AMVNU7JYQFCMJT].”","subitem_rights_language":"en"}]},"item_9_source_id_7":{"attribute_name":"収録物識別子","attribute_value_mlt":[{"subitem_source_identifier":"0002-7863","subitem_source_identifier_type":"PISSN"}]},"item_access_right":{"attribute_name":"アクセス権","attribute_value_mlt":[{"subitem_access_right":"embargoed access","subitem_access_right_uri":"http://purl.org/coar/access_right/c_f1cf"}]},"item_creator":{"attribute_name":"著者","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"Hara, Takeshi","creatorNameLang":"en"}]},{"creatorNames":[{"creatorName":"Hasebe, Masatoshi","creatorNameLang":"en"}]},{"creatorNames":[{"creatorName":"Tsuneda, Takao","creatorNameLang":"en"}]},{"creatorNames":[{"creatorName":"Naito, Toshio","creatorNameLang":"en"}]},{"creatorNames":[{"creatorName":"Nakamura, Yuiga","creatorNameLang":"en"}]},{"creatorNames":[{"creatorName":"Katayama, Naoyuki","creatorNameLang":"en"}]},{"creatorNames":[{"creatorName":"Taketsugu, Tetsuya","creatorNameLang":"en"}]},{"creatorNames":[{"creatorName":"Sawa, Hiroshi","creatorNameLang":"en"}]}]},"item_files":{"attribute_name":"ファイル情報","attribute_type":"file","attribute_value_mlt":[{"accessrole":"open_date","date":[{"dateType":"Available","dateValue":"2025-07-17"}],"displaytype":"detail","filename":"manuscript_jacs_revision3.pdf","filesize":[{"value":"1.1 MB"}],"format":"application/pdf","mimetype":"application/pdf","url":{"objectType":"fulltext","url":"https://nagoya.repo.nii.ac.jp/record/2011486/files/manuscript_jacs_revision3.pdf"},"version_id":"d0520de5-c440-435e-a17e-d2eb29a317d9"},{"accessrole":"open_date","date":[{"dateType":"Available","dateValue":"2025-07-17"}],"displaytype":"detail","filename":"jacs_si.pdf","filesize":[{"value":"1.8 MB"}],"format":"application/pdf","mimetype":"application/pdf","url":{"objectType":"dataset","url":"https://nagoya.repo.nii.ac.jp/record/2011486/files/jacs_si.pdf"},"version_id":"e6cb2265-f1fc-4b76-8e0c-224f176bdda1"}]},"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":"Unveiling the Nature of Chemical Bonds in Real Space","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"Unveiling the Nature of Chemical Bonds in Real Space","subitem_title_language":"en"}]},"item_type_id":"40001","owner":"17","path":["322"],"pubdate":{"attribute_name":"PubDate","attribute_value":"2024-08-23"},"publish_date":"2024-08-23","publish_status":"0","recid":"2011486","relation_version_is_last":true,"title":["Unveiling the Nature of Chemical Bonds in Real Space"],"weko_creator_id":"17","weko_shared_id":-1},"updated":"2024-08-23T03:03:35.029888+00:00"}