{"created":"2025-02-21T03:53:33.998879+00:00","id":2007489,"links":{},"metadata":{"_buckets":{"deposit":"0845f690-4b92-45cc-9710-e3b12a4082d9"},"_deposit":{"created_by":41,"id":"2007489","owners":[41],"pid":{"revision_id":0,"type":"depid","value":"2007489"},"status":"published"},"_oai":{"id":"oai:hiroshima.repo.nii.ac.jp:02007489","sets":["1730444907710"]},"author_link":[],"item_1617186331708":{"attribute_name":"Title","attribute_value_mlt":[{"subitem_title":"Structure and hydrogen-bonding ability of estrogens studied in the gas phase","subitem_title_language":"en"}]},"item_1617186419668":{"attribute_name":"Creator","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"Morishima, Fumiya","creatorNameLang":"en"}],"familyNames":[{"familyName":"Morishima","familyNameLang":"en"}],"givenNames":[{"givenName":"Fumiya","givenNameLang":"en"}]},{"creatorNames":[{"creatorName":"Inokuchi, Yoshiya","creatorNameLang":"en"}],"familyNames":[{"familyName":"Inokuchi","familyNameLang":"en"}],"givenNames":[{"givenName":"Yoshiya","givenNameLang":"en"}]},{"creatorNames":[{"creatorName":"Ebata, Takayuki","creatorNameLang":"en"}],"familyNames":[{"familyName":"Ebata","familyNameLang":"en"}],"givenNames":[{"givenName":"Takayuki","givenNameLang":"en"}]}]},"item_1617186476635":{"attribute_name":"Access Rights","attribute_value_mlt":[{"subitem_access_right":"open access","subitem_access_right_uri":"http://purl.org/coar/access_right/c_abf2"}]},"item_1617186499011":{"attribute_name":"Rights","attribute_value_mlt":[{"subitem_rights":"Copyright (c) 2013 American Chemical Society"}]},"item_1617186609386":{"attribute_name":"Subject","attribute_value_mlt":[{"subitem_subject":"430","subitem_subject_scheme":"NDC"}]},"item_1617186626617":{"attribute_name":"Description","attribute_value_mlt":[{"subitem_description":"The structures of estrogens (estrone, β-estradiol, estriol) and their 1:1 hydrogen-bonded (hydrated) clusters with water formed in supersonic jets have been investigated by various laser spectroscopic methods and quantum chemical calculations. In the S1-S0 electronic spectra, all the three species exhibit the band origin in the 35050－35200 cm-1 region. By applying ultraviolet-ultraviolet hole-burning (UV-UV HB) spectroscopy, two conformers, four conformers and eight conformers, arising from different orientation of OH group(s) in the A-ring and D-ring, were are identified for estrone, β-estradiol, and estriol, respectively. The Infrared-ultraviolet double resonance (IR-UV DR) spectra in the OH stretching vibration were observed to discriminate different conformers of the D-ring OH for β-estradiol and estriol, and it is suggested that in estriol only the intramolecular hydrogen bonded conformer exists in the jet. For the 1:1 hydrated cluster of estrogens, the S1-S0 electronic transition energy is quite different depending on whether the water molecule is bound to A-ring OH or D-ring OH. It is found that the water molecule prefers to form an H-bond to the A-ring OH for estrone and β-estradiol due to the higher acidity of phenolic OH than that of the alcoholic OH. On the other hand, in estriol the water molecule prefers to be bound to the D-ring OH due to the formation of a stable ring-structure H-bonding network with two OH groups. From these results, we conclude that estriol has a hydrogen bonding ability quite different from that of β-estradiol although their difference is just only one substituent.","subitem_description_language":"en"},{"subitem_description":"This is a preprint of an article published by American Chemical Society in Journal of Physical Chemistry A, 2013, available online: http://pubs.acs.org/doi/abs/10.1021/jp407438j.","subitem_description_type":"Other"}]},"item_1617186643794":{"attribute_name":"Publisher","attribute_value_mlt":[{"subitem_publisher":"American Chemical Society"}]},"item_1617186702042":{"attribute_name":"Language","attribute_value_mlt":[{"subitem_language":"eng"}]},"item_1617186920753":{"attribute_name":"Source Identifier","attribute_value_mlt":[{"subitem_source_identifier":"1089-5639","subitem_source_identifier_type":"ISSN"}]},"item_1617187024783":{"attribute_name":"Page Start","attribute_value_mlt":[{"subitem_start_page":"13543"}]},"item_1617187056579":{"attribute_name":"Bibliographic Information","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2013-12-09","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"50","bibliographicPageEnd":"13555","bibliographicPageStart":"13543","bibliographicVolumeNumber":"117","bibliographic_titles":[{"bibliographic_title":"Journal of Physical Chemistry A"},{"bibliographic_title":"Journal of Physical Chemistry A"}]}]},"item_1617258105262":{"attribute_name":"Resource Type","attribute_value_mlt":[{"resourcetype":"journal article","resourceuri":"http://purl.org/coar/resource_type/c_6501"}]},"item_1617265215918":{"attribute_name":"Version Type","attribute_value_mlt":[{"subitem_version_resource":"http://purl.org/coar/version/c_b1a7d7d4d402bcce","subitem_version_type":"AO"}]},"item_1617353299429":{"attribute_name":"Relation","attribute_value_mlt":[{"subitem_relation_type_id":{"subitem_relation_type_id_text":"10.1021/jp407438j","subitem_relation_type_select":"DOI"}},{"subitem_relation_type":"isVersionOf","subitem_relation_type_id":{"subitem_relation_type_id_text":"http://dx.doi.org/10.1021/jp407438j","subitem_relation_type_select":"DOI"}},{"subitem_relation_type_id":{"subitem_relation_type_id_text":"24131263","subitem_relation_type_select":"PMID"}}]},"item_1617605131499":{"attribute_name":"File","attribute_type":"file","attribute_value_mlt":[{"accessrole":"open_access","date":[{"dateType":"Available","dateValue":"2023-03-18"}],"displaytype":"simple","filename":"JPhysChemA_2013_117_13543.pdf","filesize":[{"value":"1.9 MB"}],"mimetype":"application/pdf","url":{"objectType":"fulltext","url":"https://hiroshima.repo.nii.ac.jp/record/2007489/files/JPhysChemA_2013_117_13543.pdf"},"version_id":"07e383f5-4a98-4cff-8aac-14c652ad45ec"}]},"item_1732771732025":{"attribute_name":"旧ID","attribute_value":"37980"},"item_title":"Structure and hydrogen-bonding ability of estrogens studied in the gas phase","item_type_id":"40003","owner":"41","path":["1730444907710"],"pubdate":{"attribute_name":"PubDate","attribute_value":"2023-03-18"},"publish_date":"2023-03-18","publish_status":"0","recid":"2007489","relation_version_is_last":true,"title":["Structure and hydrogen-bonding ability of estrogens studied in the gas phase"],"weko_creator_id":"41","weko_shared_id":-1},"updated":"2025-02-21T10:04:59.220657+00:00"}