{"created":"2021-03-01T06:37:07.402122+00:00","id":28983,"links":{},"metadata":{"_buckets":{"deposit":"f19d8631-6033-4425-ae8f-8c6b058751bb"},"_deposit":{"id":"28983","owners":[],"pid":{"revision_id":0,"type":"depid","value":"28983"},"status":"published"},"_oai":{"id":"oai:nagoya.repo.nii.ac.jp:00028983","sets":["336:695:696"]},"author_link":["95188","95189"],"control_number":"28983","item_10_biblio_info_6":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2020-01-09","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"1","bibliographicPageEnd":"133","bibliographicPageStart":"128","bibliographicVolumeNumber":"124","bibliographic_titles":[{"bibliographic_title":"The Journal of Physical Chemistry B","bibliographic_titleLang":"en"}]}]},"item_10_description_4":{"attribute_name":"抄録","attribute_value_mlt":[{"subitem_description":"The spin structure in the S2 state and the crystal structure of the manganese cluster of the oxygen-evolving complex of plant photosystem II were combined by the quantitative evaluation of the magnetic anisotropy of the g = 4 signal. The g-values of 3.93 and 4.13 were obtained for the g = 4 signal in the directions parallel and perpendicular to the membrane normal, respectively. The peak-to-peak separations were 270 and 420 G for the parallel and perpendicular orientations to the membrane, respectively. By comparison with the crystal structure, the z-axis of the zero-field splitting was ascribed to the direction of the dangling Mn connecting water oxygen, Mn4–O(W1), in the manganese cluster. The results give the first experimental evidence that the valence of the dangling Mn is Mn(III) in the S2 high-spin state. We showed that the strong exchange coupling of Mn4 to Mn3 was required for g = 4.1 spin state in the four-spin couplings, estimated as > ∼|−30 cm^–1|, indicating that the present closed cubane model in quantum mechanics/molecular mechanics (QM/MM) calculation cannot explain the g = 4.1 spin structure. The onsite zero-field splitting of the dangling Mn was evaluated as −2.3 cm^–1 under the strong antiferromagnetic couplings (−50 cm^–1) with the dangling Mn to the cubane frame in the four coupled spin state. From the viewpoint of the arrangement of the Mn valences in the cluster, a closed cubane model is effective, but without a large structural deviation from the S1 state crystal structure.","subitem_description_language":"en","subitem_description_type":"Abstract"}]},"item_10_description_5":{"attribute_name":"内容記述","attribute_value_mlt":[{"subitem_description":"ファイル公開：2021-01-09","subitem_description_language":"ja","subitem_description_type":"Other"}]},"item_10_publisher_32":{"attribute_name":"出版者","attribute_value_mlt":[{"subitem_publisher":"ACS Publications","subitem_publisher_language":"en"}]},"item_10_relation_11":{"attribute_name":"DOI","attribute_value_mlt":[{"subitem_relation_type":"isVersionOf","subitem_relation_type_id":{"subitem_relation_type_id_text":"https://doi.org/10.1021/acs.jpcb.9b10817","subitem_relation_type_select":"DOI"}}]},"item_10_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 [The Journal of Physical Chemistry B], 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-WsUvDdGmc6dtd7eWd2Kd].”","subitem_rights_language":"en"}]},"item_10_select_15":{"attribute_name":"著者版フラグ","attribute_value_mlt":[{"subitem_select_item":"author"}]},"item_10_source_id_61":{"attribute_name":"ISSN（print）","attribute_value_mlt":[{"subitem_source_identifier":"1520-6106","subitem_source_identifier_type":"PISSN"}]},"item_1615787544753":{"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_access_right":{"attribute_name":"アクセス権","attribute_value_mlt":[{"subitem_access_right":"open access","subitem_access_right_uri":"http://purl.org/coar/access_right/c_abf2"}]},"item_creator":{"attribute_name":"著者","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"Mino, Hiroyuki","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"95188","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Nagashima, Hiroki","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"95189","nameIdentifierScheme":"WEKO"}]}]},"item_files":{"attribute_name":"ファイル情報","attribute_type":"file","attribute_value_mlt":[{"accessrole":"open_date","date":[{"dateType":"Available","dateValue":"2021-01-09"}],"displaytype":"detail","filename":"manuscript_jpc_final.pdf","filesize":[{"value":"790.2 kB"}],"format":"application/pdf","licensetype":"license_note","mimetype":"application/pdf","url":{"label":"manuscript_jpc_final","objectType":"fulltext","url":"https://nagoya.repo.nii.ac.jp/record/28983/files/manuscript_jpc_final.pdf"},"version_id":"11c2228a-0098-4f0e-abd0-1f94e5461b39"},{"accessrole":"open_date","date":[{"dateType":"Available","dateValue":"2021-01-09"}],"displaytype":"detail","filename":"supportings.pdf","filesize":[{"value":"960.9 kB"}],"format":"application/pdf","licensetype":"license_note","mimetype":"application/pdf","url":{"label":"supportings","objectType":"dataset","url":"https://nagoya.repo.nii.ac.jp/record/28983/files/supportings.pdf"},"version_id":"98d70c2f-cf63-46e7-90b9-96c47cde6401"}]},"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":"Orientation of Ligand Field for Dangling Manganese in Photosynthetic Oxygen-Evolving Complex of Photosystem II","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"Orientation of Ligand Field for Dangling Manganese in Photosynthetic Oxygen-Evolving Complex of Photosystem II","subitem_title_language":"en"}]},"item_type_id":"10","owner":"1","path":["696"],"pubdate":{"attribute_name":"PubDate","attribute_value":"2020-01-15"},"publish_date":"2020-01-15","publish_status":"0","recid":"28983","relation_version_is_last":true,"title":["Orientation of Ligand Field for Dangling Manganese in Photosynthetic Oxygen-Evolving Complex of Photosystem II"],"weko_creator_id":"1","weko_shared_id":-1},"updated":"2023-01-16T04:21:43.176966+00:00"}