{"created":"2024-10-24T02:06:07.503885+00:00","id":2000525,"links":{},"metadata":{"_buckets":{"deposit":"334327bc-bccc-4ab3-bec7-5733f9e79c94"},"_deposit":{"created_by":29,"id":"2000525","owners":[29],"pid":{"revision_id":0,"type":"depid","value":"2000525"},"status":"published"},"_oai":{"id":"oai:ir.kagoshima-u.ac.jp:02000525","sets":["35:67"]},"author_link":["10999","24217"],"control_number":"2000525","item_6_biblio_info_5":{"attribute_name":"bibliographic_information","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2018","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"2","bibliographicPageEnd":"91","bibliographicPageStart":"85","bibliographicVolumeNumber":"17","bibliographic_titles":[{"bibliographic_title":"Journal of Computer Chemistry, Japan","bibliographic_titleLang":"en"}]}]},"item_6_date_6":{"attribute_name":"作成日","attribute_value_mlt":[{"subitem_date_issued_datetime":"2018","subitem_date_issued_type":"Issued"}]},"item_6_description_4":{"attribute_name":"要約(Abstract)","attribute_value_mlt":[{"subitem_description":"最近のMOPAC2016ハミルトニアンPM7を用いて, 基礎的な化学結合, 水素結合(Hb), 立体選択的Diels-Alder (DA) 反応, 実用的なイソシアネートのウレタン化反応そして光異性化反応等のシミュレーション解析を行い, その構造とエネルギー情報につき、実験値および他の計算値と比較評価した. 上記一部につき前報[1]では PM6法で可成りの理解は得られたが, 問題点のあることも指摘した. PM7での解析では、分子内、分子間の結合 距離とエネルギーの小さい変化の評価で向上が見られ, 分散力算出等の改善の有効性が示唆された. 例えば上記 反応2例では、より大きい水素結合エネルギー(EHb)と分子間相互作用エネルギー(ELn)の算出で安定錯体 (B)の存在推定と, より実験値に近い活性化エネルギー(Ea)が見積られ, Figure 1等の反応プロセスと遷移状態(TS)の評価改善が推定され, またBなどの低温での解析実験法を提案した. 簡便で定量性の改善された MOPAC2016は教育や実験の現場等で積極的活用が期待される.","subitem_description_language":"ja","subitem_description_type":"Other"},{"subitem_description":"Recently MOPAC2016 hamiltonian was announced to be opened up by improvement of weak bond energies in molecules and their reactions.\nWe then simulated basic hydrogen bonds, stereoselective Diels-Alder reactions, practical urethane formation from isocyanates and photochromic cyclization/cycloreversion of references [1] by use of the PM7 levels. The calculated molecular structures and some energies were speculated by experimental data and other ab initio level informations. The hydrogen bond structure and energies (EHb), interaction energies (EIn), activation energies (Ea) of the two reactions by PM7 and PM7-TS were inferred to be improved from PM6 and similar to MP2/6-31+G (d,p) etc., and to come from by the good balance of small interaction energies such as dispersion energies. The large EIn energies by PM7 and MP2 suggest to check the existence of the intermediate complexes B in the two kinds of reactions by low temperature NMR etc..\nThe improved and compact MOPAC2016 (PM7 etc.) are very recommended to use in educational and experimental fields.","subitem_description_language":"en","subitem_description_type":"Other"}]},"item_6_publisher_23":{"attribute_name":"公開者・出版者","attribute_value_mlt":[{"subitem_publisher":"日本コンピュータ化学会","subitem_publisher_language":"ja"}]},"item_6_relation_11":{"attribute_name":"item_6_relation_11","attribute_value_mlt":[{"subitem_relation_type_id":{"subitem_relation_type_id_text":"https://doi.org/10.2477/jccj.2017-0069","subitem_relation_type_select":"DOI"}}]},"item_6_rights_12":{"attribute_name":"権利","attribute_value_mlt":[{"subitem_rights":"(c) 2018 Society of Computer Chemistry, Japan","subitem_rights_language":"en"}]},"item_6_source_id_7":{"attribute_name":"item_6_source_id_7","attribute_value_mlt":[{"subitem_source_identifier":"13473824","subitem_source_identifier_type":"EISSN"}]},"item_6_source_id_9":{"attribute_name":"item_6_source_id_9","attribute_value_mlt":[{"subitem_source_identifier":"AA11657986","subitem_source_identifier_type":"NCID"}]},"item_6_version_type_14":{"attribute_name":"出版タイプ","attribute_value_mlt":[{"subitem_version_resource":"http://purl.org/coar/version/c_970fb48d4fbd8a85","subitem_version_type":"VoR"}]},"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":"染川, 賢一","creatorNameLang":"ja"},{"creatorName":"Somekawa, Kenichi","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"10999","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"上田, 岳彦","creatorNameLang":"ja"},{"creatorName":"Ueda, Takehiko","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"24217","nameIdentifierScheme":"WEKO"}]}]},"item_files":{"attribute_name":"ファイル情報","attribute_type":"file","attribute_value_mlt":[{"accessrole":"open_access","date":[{"dateType":"Available","dateValue":"2024-10-24"}],"displaytype":"detail","filename":"17_2017-0069.pdf","filesize":[{"value":"1.7 MB"}],"format":"application/pdf","mimetype":"application/pdf","url":{"label":"17_2017-0069","objectType":"fulltext","url":"https://ir.kagoshima-u.ac.jp/record/2000525/files/17_2017-0069.pdf"},"version_id":"1b9f066a-1523-4ad3-8100-114153ec3b17"}]},"item_keyword":{"attribute_name":"キーワード","attribute_value_mlt":[{"subitem_subject":"MOPAC2016","subitem_subject_language":"en","subitem_subject_scheme":"Other"},{"subitem_subject":"PM7","subitem_subject_language":"en","subitem_subject_scheme":"Other"},{"subitem_subject":"MP2","subitem_subject_language":"en","subitem_subject_scheme":"Other"},{"subitem_subject":"イソシアネート","subitem_subject_language":"ja","subitem_subject_scheme":"Other"},{"subitem_subject":"ウレタン化反応","subitem_subject_language":"ja","subitem_subject_scheme":"Other"},{"subitem_subject":"Diels-Alder反応","subitem_subject_language":"ja","subitem_subject_scheme":"Other"},{"subitem_subject":"光異性フォトクロミズム","subitem_subject_language":"ja","subitem_subject_scheme":"Other"},{"subitem_subject":"遷移状態","subitem_subject_language":"ja","subitem_subject_scheme":"Other"},{"subitem_subject":"分子シミュレーション","subitem_subject_language":"ja","subitem_subject_scheme":"Other"},{"subitem_subject":"水素結合","subitem_subject_language":"ja","subitem_subject_scheme":"Other"},{"subitem_subject":"分子間相互作用エネルギー","subitem_subject_language":"ja","subitem_subject_scheme":"Other"},{"subitem_subject":"活性化エネルギー","subitem_subject_language":"ja","subitem_subject_scheme":"Other"},{"subitem_subject":"B3LYP","subitem_subject_language":"en","subitem_subject_scheme":"Other"},{"subitem_subject":"Isocyanate","subitem_subject_language":"en","subitem_subject_scheme":"Other"},{"subitem_subject":"Urethane","subitem_subject_language":"en","subitem_subject_scheme":"Other"},{"subitem_subject":"Diels-Alderreaction","subitem_subject_language":"en","subitem_subject_scheme":"Other"},{"subitem_subject":"Photochromism","subitem_subject_language":"en","subitem_subject_scheme":"Other"},{"subitem_subject":"Activation energy","subitem_subject_language":"en","subitem_subject_scheme":"Other"},{"subitem_subject":"Molecular simulation","subitem_subject_language":"en","subitem_subject_scheme":"Other"},{"subitem_subject":"Hydrogen bond","subitem_subject_language":"en","subitem_subject_scheme":"Other"},{"subitem_subject":"Molecular interaction energy","subitem_subject_language":"en","subitem_subject_scheme":"Other"}]},"item_language":{"attribute_name":"言語","attribute_value_mlt":[{"subitem_language":"jpn"}]},"item_resource_type":{"attribute_name":"item_resource_type","attribute_value_mlt":[{"resourcetype":"journal article","resourceuri":"http://purl.org/coar/resource_type/c_6501"}]},"item_title":"MOPAC2016新ハミルトニアンによる水素結合,Diels-Alder 反応, イソシアネートのウレタン化反応,光異性化反応等 のシミュレーション解析と評価","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"MOPAC2016新ハミルトニアンによる水素結合,Diels-Alder 反応, イソシアネートのウレタン化反応,光異性化反応等 のシミュレーション解析と評価","subitem_title_language":"ja"},{"subitem_title":"Molecular Simulation of Hydrogen Bonds, Diels-Alder Reactions, Urethane Formation from Isocyanates andPhotochromism of Dithienylethenes byNew MOPAC2016 Hamiltonians and the Evaluation","subitem_title_language":"en"}]},"item_type_id":"6","owner":"29","path":["67"],"pubdate":{"attribute_name":"PubDate","attribute_value":"2024-10-24"},"publish_date":"2024-10-24","publish_status":"0","recid":"2000525","relation_version_is_last":true,"title":["MOPAC2016新ハミルトニアンによる水素結合,Diels-Alder 反応, イソシアネートのウレタン化反応,光異性化反応等 のシミュレーション解析と評価"],"weko_creator_id":"29","weko_shared_id":-1},"updated":"2024-10-24T02:22:36.198025+00:00"}