WEKO3
アイテム
{"_buckets": {"deposit": "f94cba36-5d64-484e-9450-248e7456b149"}, "_deposit": {"created_by": 6, "id": "26304", "owners": [6], "pid": {"revision_id": 0, "type": "depid", "value": "26304"}, "status": "published"}, "_oai": {"id": "oai:nagasaki-u.repo.nii.ac.jp:00026304", "sets": ["21"]}, "author_link": ["117046", "117044", "117045"], "item_2_biblio_info_6": {"attribute_name": "書誌情報", "attribute_value_mlt": [{"bibliographicIssueDates": {"bibliographicIssueDate": "2021-01-10", "bibliographicIssueDateType": "Issued"}, "bibliographicPageStart": "113140", "bibliographicVolumeNumber": "409", "bibliographic_titles": [{"bibliographic_title": "Journal of Photochemistry and Photobiology A: Chemistry"}]}]}, "item_2_description_4": {"attribute_name": "抄録", "attribute_value_mlt": [{"subitem_description": "The three newly synthesized imidazopyridine derivatives bearing inter/intramolecular hydrogen bond were computationally investigated. The quasi stable seven-membered ring systems of the compounds assisted by the intramolecular hydrogen bond exhibited distinct luminescence depending on the surrounding media; in solution, in frozen solution and in solid state. The interesting luminescent properties were studied by means of a series of quantum chemical calculations; i.e., DFT, TDDFT,CASSCF/CASPT2, ADC(2), CC2 and CCSD(T). The stability of the quasi π-conjugated rings was found to be regulated by the delicate balance between intramolecular steric hindrance and intra/intermolecular hydrogen bond strength.The excited state dynamics was explored by the surface hopping trajectory calculations which reproduced the ESIPT process in the first excited singlet state.", "subitem_description_type": "Abstract"}]}, "item_2_description_63": {"attribute_name": "引用", "attribute_value_mlt": [{"subitem_description": "Journal of Photochemistry and Photobiology A: Chemistry, 409, art.no.113140; 2021", "subitem_description_type": "Other"}]}, "item_2_publisher_33": {"attribute_name": "出版者", "attribute_value_mlt": [{"subitem_publisher": "Elsevier B.V."}]}, "item_2_relation_12": {"attribute_name": "DOI", "attribute_value_mlt": [{"subitem_relation_type": "isVersionOf", "subitem_relation_type_id": {"subitem_relation_type_id_text": "10.1016/j.jphotochem.2021.113140", "subitem_relation_type_select": "DOI"}}]}, "item_2_rights_13": {"attribute_name": "権利", "attribute_value_mlt": [{"subitem_rights": "© 2021 Elsevier B.V. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/"}]}, "item_2_source_id_7": {"attribute_name": "ISSN", "attribute_value_mlt": [{"subitem_source_identifier": "10106030", "subitem_source_identifier_type": "ISSN"}]}, "item_2_version_type_16": {"attribute_name": "著者版フラグ", "attribute_value_mlt": [{"subitem_version_resource": "http://purl.org/coar/version/c_ab4af688f83e57aa", "subitem_version_type": "AM"}]}, "item_creator": {"attribute_name": "著者", "attribute_type": "creator", "attribute_value_mlt": [{"creatorNames": [{"creatorName": "Shigemitsu, Yasuhiro"}], "nameIdentifiers": [{"nameIdentifier": "117044", "nameIdentifierScheme": "WEKO"}]}, {"creatorNames": [{"creatorName": "Muramatsu, Tatsuya"}], "nameIdentifiers": [{"nameIdentifier": "117045", "nameIdentifierScheme": "WEKO"}]}, {"creatorNames": [{"creatorName": "Mutai, Toshiki"}], "nameIdentifiers": [{"nameIdentifier": "117046", "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": "2023-01-10"}], "displaytype": "detail", "download_preview_message": "", "file_order": 0, "filename": "JPPA409_113140.pdf", "filesize": [{"value": "1.8 MB"}], "format": "application/pdf", "future_date_message": "", "is_thumbnail": false, "licensetype": "license_free", "mimetype": "application/pdf", "size": 1800000.0, "url": {"label": "JPPA409_113140.pdf", "url": "https://nagasaki-u.repo.nii.ac.jp/record/26304/files/JPPA409_113140.pdf"}, "version_id": "33aaca75-b003-4b6a-8782-4c6c7a661177"}]}, "item_keyword": {"attribute_name": "キーワード", "attribute_value_mlt": [{"subitem_subject": "ESIPT luminescence", "subitem_subject_scheme": "Other"}, {"subitem_subject": "intramolecular hydrogen bond", "subitem_subject_scheme": "Other"}, {"subitem_subject": "seven-membered imidazopyridines", "subitem_subject_scheme": "Other"}]}, "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 Investigation on ESIPT-driven Luminescence of Imidazo[1,2-a]pyridine Derivatives Regulated by Inter/Intramolecular Hydrogen bonding", "item_titles": {"attribute_name": "タイトル", "attribute_value_mlt": [{"subitem_title": "Computational Investigation on ESIPT-driven Luminescence of Imidazo[1,2-a]pyridine Derivatives Regulated by Inter/Intramolecular Hydrogen bonding"}]}, "item_type_id": "2", "owner": "6", "path": ["21"], "permalink_uri": "http://hdl.handle.net/10069/00040503", "pubdate": {"attribute_name": "公開日", "attribute_value": "2020-02-08"}, "publish_date": "2020-02-08", "publish_status": "0", "recid": "26304", "relation": {}, "relation_version_is_last": true, "title": ["Computational Investigation on ESIPT-driven Luminescence of Imidazo[1,2-a]pyridine Derivatives Regulated by Inter/Intramolecular Hydrogen bonding"], "weko_shared_id": -1}
Computational Investigation on ESIPT-driven Luminescence of Imidazo[1,2-a]pyridine Derivatives Regulated by Inter/Intramolecular Hydrogen bonding
http://hdl.handle.net/10069/00040503
http://hdl.handle.net/10069/0004050335d67de5-b8ff-4cc7-b249-8b83ca303c14
名前 / ファイル | ライセンス | アクション |
---|---|---|
JPPA409_113140.pdf (1.8 MB)
|
|
Item type | 学術雑誌論文 / Journal Article(1) | |||||
---|---|---|---|---|---|---|
公開日 | 2020-02-08 | |||||
タイトル | ||||||
タイトル | Computational Investigation on ESIPT-driven Luminescence of Imidazo[1,2-a]pyridine Derivatives Regulated by Inter/Intramolecular Hydrogen bonding | |||||
言語 | ||||||
言語 | eng | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | ESIPT luminescence | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | intramolecular hydrogen bond | |||||
キーワード | ||||||
主題Scheme | Other | |||||
主題 | seven-membered imidazopyridines | |||||
資源タイプ | ||||||
資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||
資源タイプ | journal article | |||||
著者 |
Shigemitsu, Yasuhiro
× Shigemitsu, Yasuhiro× Muramatsu, Tatsuya× Mutai, Toshiki |
|||||
抄録 | ||||||
内容記述タイプ | Abstract | |||||
内容記述 | The three newly synthesized imidazopyridine derivatives bearing inter/intramolecular hydrogen bond were computationally investigated. The quasi stable seven-membered ring systems of the compounds assisted by the intramolecular hydrogen bond exhibited distinct luminescence depending on the surrounding media; in solution, in frozen solution and in solid state. The interesting luminescent properties were studied by means of a series of quantum chemical calculations; i.e., DFT, TDDFT,CASSCF/CASPT2, ADC(2), CC2 and CCSD(T). The stability of the quasi π-conjugated rings was found to be regulated by the delicate balance between intramolecular steric hindrance and intra/intermolecular hydrogen bond strength.The excited state dynamics was explored by the surface hopping trajectory calculations which reproduced the ESIPT process in the first excited singlet state. | |||||
書誌情報 |
Journal of Photochemistry and Photobiology A: Chemistry 巻 409, p. 113140, 発行日 2021-01-10 |
|||||
出版者 | ||||||
出版者 | Elsevier B.V. | |||||
ISSN | ||||||
収録物識別子タイプ | ISSN | |||||
収録物識別子 | 10106030 | |||||
DOI | ||||||
関連タイプ | isVersionOf | |||||
識別子タイプ | DOI | |||||
関連識別子 | 10.1016/j.jphotochem.2021.113140 | |||||
権利 | ||||||
権利情報 | © 2021 Elsevier B.V. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/ | |||||
著者版フラグ | ||||||
出版タイプ | AM | |||||
出版タイプResource | http://purl.org/coar/version/c_ab4af688f83e57aa | |||||
引用 | ||||||
内容記述タイプ | Other | |||||
内容記述 | Journal of Photochemistry and Photobiology A: Chemistry, 409, art.no.113140; 2021 |