{"created":"2021-03-01T07:03:16.470736+00:00","id":25174,"links":{},"metadata":{"_buckets":{"deposit":"d0d7b9f0-cd74-4b1a-b019-503c4282dcdf"},"_deposit":{"id":"25174","owners":[],"pid":{"revision_id":0,"type":"depid","value":"25174"},"status":"published"},"_oai":{"id":"oai:tsukuba.repo.nii.ac.jp:00025174","sets":["117:1709","3:62:5298:1595"]},"item_5_biblio_info_6":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2011-08","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"1-3","bibliographicPageEnd":"52","bibliographicPageStart":"44","bibliographicVolumeNumber":"969","bibliographic_titles":[{"bibliographic_title":"Computational and Theoretical Chemistry"}]}]},"item_5_creator_3":{"attribute_name":"著者別名","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"齋藤, 一弥"}],"nameIdentifiers":[{},{},{}]}]},"item_5_description_4":{"attribute_name":"抄録","attribute_value_mlt":[{"subitem_description":"We have investigated the photo-chemical reaction from tetra-tert-butylcyclobutadiene (TB-CBD) to tetra-tert-butyltetrahedrane (TB-THD) and its reverse thermo-chemical reaction processes in the ground state by using CASSCF and MRMP2 computational methods. According to our results, the initial step of the photochemical reaction is the HOMO–LUMO single-electron excitation (11B1 state) and the arrangement from TB-CBD to TB-THD occurs via the HOMO–LUMO double electron excited state (21A1 state). After the transition from the 11B1 to the 21A1 state, most TB-CBD molecules show only photo-physical property without any reactions because the final point of the minimum-energy-path (MEP) calculation at the MRMP2//CASSCF level is the S1/S0 conical intersection (ionic like structure), which results in turning back to TB-CBD in the S0 state. However, on the way to the final point of the MEP, it is possible for some TB-CBD to transit at another S1/S0 conical intersection (tetra radical like structure), which is related to the photoreaction from TB-CBD to TB-THD. On the other hand, two routes from TB-THD to TB-CBD were found in the S0 state. One is the route via bicyclodiradical transition state. The other is the ionic transition state. In both reaction paths, only one TS is there in contrast to the plural step reaction suggested previously.","subitem_description_type":"Abstract"}]},"item_5_identifier_34":{"attribute_name":"URI","attribute_value_mlt":[{"subitem_identifier_type":"HDL","subitem_identifier_uri":"http://hdl.handle.net/2241/114035"}]},"item_5_publisher_27":{"attribute_name":"出版者","attribute_value_mlt":[{"subitem_publisher":"Elsevier B.V."}]},"item_5_relation_11":{"attribute_name":"DOI","attribute_value_mlt":[{"subitem_relation_type_id":{"subitem_relation_type_id_text":"10.1016/j.comptc.2011.05.011","subitem_relation_type_select":"DOI"}}]},"item_5_rights_12":{"attribute_name":"権利","attribute_value_mlt":[{"subitem_rights":"© 2011 Elsevier B.V.　\nNOTICE: this is the author's version of a work that was accepted for publication in Computational and Theoretical Chemistry. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in PUBLICATION, Volume 969, Issues 1-3, 30 August 2011, Pages 44-52 DOI:10.1016/j.comptc.2011.05.011"}]},"item_5_select_15":{"attribute_name":"著者版フラグ","attribute_value_mlt":[{"subitem_select_item":"author"}]},"item_5_source_id_7":{"attribute_name":"ISSN","attribute_value_mlt":[{"subitem_source_identifier":"2210-271X","subitem_source_identifier_type":"ISSN"}]},"item_creator":{"attribute_name":"著者","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"Sumita, Masato"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Saito, Kazuya"}],"nameIdentifiers":[{}]},{"creatorNames":[{"creatorName":"Tateyama, Yoshitaka"}],"nameIdentifiers":[{}]}]},"item_files":{"attribute_name":"ファイル情報","attribute_type":"file","attribute_value_mlt":[{"accessrole":"open_date","date":[{"dateType":"Available","dateValue":"2014-02-14"}],"displaytype":"detail","filename":"CTC_969-1～3.pdf","filesize":[{"value":"2.3 MB"}],"format":"application/pdf","licensetype":"license_note","mimetype":"application/pdf","url":{"label":"CTC_969-1～3.pdf","url":"https://tsukuba.repo.nii.ac.jp/record/25174/files/CTC_969-1～3.pdf"},"version_id":"3b1a0985-97a8-4f74-8275-f8b8f547ed9e"}]},"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":"Computational study on photo- and thermo-reactions between tetra-tert-butyl-substituted cyclobutadiene and tetrahedrane","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"Computational study on photo- and thermo-reactions between tetra-tert-butyl-substituted cyclobutadiene and tetrahedrane"}]},"item_type_id":"5","owner":"1","path":["1709","1595"],"pubdate":{"attribute_name":"公開日","attribute_value":"2011-10-03"},"publish_date":"2011-10-03","publish_status":"0","recid":"25174","relation_version_is_last":true,"title":["Computational study on photo- and thermo-reactions between tetra-tert-butyl-substituted cyclobutadiene and tetrahedrane"],"weko_creator_id":"1","weko_shared_id":5},"updated":"2022-04-27T08:52:55.950097+00:00"}