{"@context":{"@vocab":"https://cir.nii.ac.jp/schema/1.0/","rdfs":"http://www.w3.org/2000/01/rdf-schema#","dc":"http://purl.org/dc/elements/1.1/","dcterms":"http://purl.org/dc/terms/","foaf":"http://xmlns.com/foaf/0.1/","prism":"http://prismstandard.org/namespaces/basic/2.0/","cinii":"http://ci.nii.ac.jp/ns/1.0/","datacite":"https://schema.datacite.org/meta/kernel-4/","ndl":"http://ndl.go.jp/dcndl/terms/","jpcoar":"https://github.com/JPCOAR/schema/blob/master/2.0/"},"@id":"https://cir.nii.ac.jp/crid/1360002219106920960.json","@type":"Article","productIdentifier":[{"identifier":{"@type":"DOI","@value":"10.1246/cl.1980.1495"}},{"identifier":{"@type":"URI","@value":"https://academic.oup.com/chemlett/article-pdf/9/12/1495/56296803/cl.1980.1495.pdf"}},{"identifier":{"@type":"NAID","@value":"130003517106"}}],"dc:title":[{"@value":"POTENTIAL ENERGY SURFACE OF [Cu(H2O)6]2+ AND [Zn(H2O)6]2+ DERIVED FROM AB INITIO MO CALCULATIONS"}],"description":[{"type":"abstract","notation":[{"@value":"<jats:title>Abstract</jats:title>\n               <jats:p>Ab initio molecular orbital calculations on [Cu(H2O)6]2+ and [Zn(H2O)6]2+ have been carried out to obtain the metal-oxygen bond lengths. The calculated results are in qualitative agreement with the expectation from the Jahn-Teller theorem; a distorted octahedron for Cu2+ and a regular octahedron for Zn2+. However, the preference for an elongated octahedron observed in the Cu2+ complex was not shown by the present calculation.</jats:p>"}]}],"creator":[{"@id":"https://cir.nii.ac.jp/crid/1580854178119949440","@type":"Researcher","personIdentifier":[{"@type":"NRID","@value":"9000253121501"}],"foaf:name":[{"@value":"Mitsuru Sano"}],"jpcoar:affiliationName":[{"@value":"Department of Chemistry, Faculty of Science, Nagoya University"}]},{"@id":"https://cir.nii.ac.jp/crid/1580854178119949441","@type":"Researcher","personIdentifier":[{"@type":"NRID","@value":"9000253121502"}],"foaf:name":[{"@value":"Hideo Yamatera"}],"jpcoar:affiliationName":[{"@value":"Department of Chemistry, Faculty of Science, Nagoya University"}]}],"publication":{"publicationIdentifier":[{"@type":"PISSN","@value":"03667022"},{"@type":"EISSN","@value":"13480715"}],"prism:publicationName":[{"@value":"Chemistry Letters"}],"dc:publisher":[{"@value":"Oxford University Press (OUP)"}],"prism:publicationDate":"1980-12","prism:volume":"9","prism:number":"12","prism:startingPage":"1495","prism:endingPage":"1496"},"reviewed":"false","dcterms:accessRights":"http://purl.org/coar/access_right/c_abf2","dc:rights":["https://academic.oup.com/pages/standard-publication-reuse-rights"],"url":[{"@id":"https://academic.oup.com/chemlett/article-pdf/9/12/1495/56296803/cl.1980.1495.pdf"}],"createdAt":"2006-07-25","modifiedAt":"2024-01-21","foaf:topic":[{"@id":"https://cir.nii.ac.jp/all?q=General%20Chemistry","dc:title":"General Chemistry"}],"relatedProduct":[{"@id":"https://cir.nii.ac.jp/crid/1360292619453878784","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Jahn-Teller Distortion in Copper(II) Complexes. Why Tetragonal Elongation Is Preferred to Tetragonal Compression."}]},{"@id":"https://cir.nii.ac.jp/crid/1360565169054060800","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"X-Ray Diffraction Studies of the Structures of Hydrated Divalent Transition-Metal Ions in Aqueous Solution"}]},{"@id":"https://cir.nii.ac.jp/crid/1360846644038705152","@type":"Article","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Density Functional Calculations on the Geometries and Dissociation Energies of [M(H2O)6]2+ Ions. M2+ = Cr2+, Mn2+, Fe2+, Co2+, Ni2+, Cu2+, and Zn2+"}]},{"@id":"https://cir.nii.ac.jp/crid/1361137043706027392","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Stability of polyatomic molecules in degenerate electronic states - I—Orbital degeneracy"}]},{"@id":"https://cir.nii.ac.jp/crid/1361699993684769792","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Gaussian basis sets for the first and second row atoms"}]},{"@id":"https://cir.nii.ac.jp/crid/1361699994387094016","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Local and cooperative Jahn-Teller interactions in model structures"}]},{"@id":"https://cir.nii.ac.jp/crid/1363388843419349248","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Gaussian basis sets for molecular wavefunctions containing third-row atoms"}]},{"@id":"https://cir.nii.ac.jp/crid/1363951794852907136","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Monte Carlo simulations of water clusters around Zn++ and a linear Zn++⋅CO2 complex"}]}],"dataSourceIdentifier":[{"@type":"CROSSREF","@value":"10.1246/cl.1980.1495"},{"@type":"CIA","@value":"130003517106"},{"@type":"OPENAIRE","@value":"doi_dedup___::3fc1dbc956e14d2d50c703f4a06aba73"},{"@type":"CROSSREF","@value":"10.1246/cl.1992.1489_references_DOI_KYj4YagT5sZyamElXDw8U9Y6X3p"}]}