{"created":"2023-06-20T15:12:36.818126+00:00","id":9418,"links":{},"metadata":{"_buckets":{"deposit":"ad36284f-7eaf-4caf-bf93-933397d09800"},"_deposit":{"created_by":3,"id":"9418","owners":[3],"pid":{"revision_id":0,"type":"depid","value":"9418"},"status":"published"},"_oai":{"id":"oai:ynu.repo.nii.ac.jp:00009418","sets":["500:501"]},"author_link":["34891","34887","34890"],"item_2_biblio_info_8":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2018-11-01","bibliographicIssueDateType":"Issued"},"bibliographicPageEnd":"13","bibliographicPageStart":"8","bibliographicVolumeNumber":"269","bibliographic_titles":[{"bibliographic_title":"Journal of Molecular Liquids"}]}]},"item_2_description_5":{"attribute_name":"抄録","attribute_value_mlt":[{"subitem_description":"The solvation structures of divalent iron, cobalt and nickel complexes in the ionic liquid, triethyl‑n‑pentylphosphonium bis(trifluoromethyl sulfonyl) amide ([P2225][NTf2]) were investigated by Raman spectroscopy. Based on a conventional analysis, the solvation numbers of Fe(II), Co(II), and Ni(II) in [P2225][NTf2] were determined to be 3.18, 3.21, and 3.14 at 298 K and 3.24, 3.32, and 3.37 at 373 K, respectively.From the temperature dependence of the Raman bands the isomerism of [NTf2]− from trans- to cis-coordinated isomer in the bulk and the first solvation sphere of the central M2+ (M = Fe, Co, and Ni) cation in [P2225][NTf2], thermodynamic properties such as ΔisoG, ΔisoH, and ΔisoS for the isomerism were evaluated. It was revealed that cis-[NTf2]− isomers were stabilized by enthalpic contribution, because ΔisoH(M) became remarkably negative in the first solvation sphere of the M2+ cation. Moreover, ΔisoH(M) contributed to the remarkable decrease in ΔisoG(M), and this result clearly indicates that cis-[NTf2]− conformers bound to M2+ cations are the preferred coordination state of [M(II)(cis-NTf2)3]− in [P2225][NTf2].The optimized geometries and the binding energies of [Fe(II)(cis-NTf2)3]−, [Co(II)(cis-NTf2)3]−, and [Ni(II)(cis-NTf2)3]− clusters were calculated by ADF simulations. The bonding energy, ΔEb, was calculated as ΔEb = Etot(cluster) − Etot(M2+) − nEtot([NTf2]−), and ΔEb ([Fe(II)(cis-NTf2)3]−), ΔEb([Co(II)(cis-NTf2)3]−), and ΔEb([Ni(II)(cis-NTf2)3]−) were calculated to be −2132.1 ± 6.4, −2254.6 ± 6.1, and −2283.4 ± 7.2 kJ mol−1, respectively. Furthermore, the bond distances of these clusters were consistent with the thermodynamic properties.","subitem_description_type":"Abstract"}]},"item_2_publisher_35":{"attribute_name":"出版者","attribute_value_mlt":[{"subitem_publisher":"Elsevier B.V.  "}]},"item_2_relation_13":{"attribute_name":"DOI","attribute_value_mlt":[{"subitem_relation_type":"isVersionOf","subitem_relation_type_id":{"subitem_relation_type_id_text":"info:doi/10.1016/j.molliq.2018.08.004","subitem_relation_type_select":"DOI"}}]},"item_2_rights_14":{"attribute_name":"権利","attribute_value_mlt":[{"subitem_rights":"©2018, 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_9":{"attribute_name":"ISSN","attribute_value_mlt":[{"subitem_source_identifier":"01677322","subitem_source_identifier_type":"ISSN"}]},"item_2_text_4":{"attribute_name":"著者所属","attribute_value_mlt":[{"subitem_text_value":"Graduate School of Environment and Information Sciences, Yokohama National University"},{"subitem_text_value":"Graduate School of Environment and Information Sciences, Yokohama National University"},{"subitem_text_value":"Department of Applied Chemistry and Biochemistry, National Institute of Technology, Wakayama College"}]},"item_2_version_type_18":{"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":"Tsuchida, Yusuke"}],"nameIdentifiers":[{"nameIdentifier":"34890","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Matsumiya, Masahiko"}],"nameIdentifiers":[{"nameIdentifier":"34887","nameIdentifierScheme":"WEKO"},{"nameIdentifier":"00370057","nameIdentifierScheme":"e-Rad","nameIdentifierURI":"https://kaken.nii.ac.jp/ja/search/?qm=00370057"}]},{"creatorNames":[{"creatorName":"Tsunashima, Katsuhiko"}],"nameIdentifiers":[{"nameIdentifier":"34891","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":"2020-11-02"}],"displaytype":"detail","filename":"MOLLIQ_2018_2388_Revision 1_V0.pdf","filesize":[{"value":"1.1 MB"}],"format":"application/pdf","licensetype":"license_note","mimetype":"application/pdf","url":{"label":"MOLLIQ_2018_2388_Revision 1_V0.pdf","url":"https://ynu.repo.nii.ac.jp/record/9418/files/MOLLIQ_2018_2388_Revision 1_V0.pdf"},"version_id":"fc1cb676-98f2-4d4b-8d20-7a2c23c9963a"}]},"item_keyword":{"attribute_name":"キーワード","attribute_value_mlt":[{"subitem_subject":"Coordination state","subitem_subject_scheme":"Other"},{"subitem_subject":"DFT calculation","subitem_subject_scheme":"Other"},{"subitem_subject":"Iron group metal","subitem_subject_scheme":"Other"},{"subitem_subject":"Raman spectroscopy","subitem_subject_scheme":"Other"},{"subitem_subject":"Thermodynamic property","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":"Solvation structure for Fe(II), Co(II) and Ni(II) complexes in [P2225][NTf2] ionic liquids investigated by Raman spectroscopy and DFT calculation","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"Solvation structure for Fe(II), Co(II) and Ni(II) complexes in [P2225][NTf2] ionic liquids investigated by Raman spectroscopy and DFT calculation"}]},"item_type_id":"2","owner":"3","path":["501"],"pubdate":{"attribute_name":"公開日","attribute_value":"2018-12-05"},"publish_date":"2018-12-05","publish_status":"0","recid":"9418","relation_version_is_last":true,"title":["Solvation structure for Fe(II), Co(II) and Ni(II) complexes in [P2225][NTf2] ionic liquids investigated by Raman spectroscopy and DFT calculation"],"weko_creator_id":"3","weko_shared_id":3},"updated":"2023-06-20T19:27:23.066639+00:00"}