{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,8]],"date-time":"2026-10-08T22:07:56Z","timestamp":1791497276411,"version":"4.3.4"},"reference-count":48,"publisher":"Wiley","issue":"47","license":[{"start":{"date-parts":[[2020,9,16]],"date-time":"2020-09-16T00:00:00Z","timestamp":1600214400000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"funder":[{"DOI":"10.13039\/501100001732","name":"Danmarks Grundforskningsfond","doi-asserted-by":"publisher","award":["DNRF-93"],"award-info":[{"award-number":["DNRF-93"]}],"id":[{"id":"10.13039\/501100001732","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100008398","name":"Villum Fonden","doi-asserted-by":"publisher","award":["12391"],"award-info":[{"award-number":["12391"]}],"id":[{"id":"10.13039\/100008398","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Angew Chem Int Ed"],"published-print":{"date-parts":[[2020,11,16]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>Reported here is an entirely new application of experimental electron density (EED) in the study of magnetic anisotropy of single\u2010molecule magnets (SMMs). Among those SMMs based on one single transition metal, tetrahedral Co<jats:sup>II<\/jats:sup>\u2010complexes are prominent, and their large zero\u2010field splitting arises exclusively from coupling between the d<jats:inline-graphic xmlns:xlink=\"http:\/\/www.w3.org\/1999\/xlink\" xlink:href=\"graphic\/anie202007856-math-0001.png\" xlink:title=\"urn:x-wiley:14337851:media:anie202007856:anie202007856-math-0001\"\/>\n and d<jats:sub>xy<\/jats:sub> orbitals. Using very low temperature single\u2010crystal synchrotron X\u2010ray diffraction data, an accurate electron density (ED) was obtained for a prototypical SMM, and the experimental d\u2010orbital populations were used to quantify the d<jats:sub>xy<\/jats:sub>\u2010d<jats:inline-graphic xmlns:xlink=\"http:\/\/www.w3.org\/1999\/xlink\" xlink:href=\"graphic\/anie202007856-math-0002.png\" xlink:title=\"urn:x-wiley:14337851:media:anie202007856:anie202007856-math-0002\"\/>\n coupling, which simultaneously provides the composition of the ground\u2010state Kramers doublet wave function. Based on this experimentally determined wave function, an energy barrier for magnetic relaxation in the range 193\u2013268\u2005cm<jats:sup>\u22121<\/jats:sup> was calculated, and is in full accordance with the previously published value of 230\u2005cm<jats:sup>\u22121<\/jats:sup> obtained from near\u2010infrared spectroscopy. These results provide the first clear and direct link between ED and molecular magnetic properties.<\/jats:p>","DOI":"10.1002\/anie.202007856","type":"journal-article","created":{"date-parts":[[2020,7,30]],"date-time":"2020-07-30T08:00:00Z","timestamp":1596096000000},"page":"21203-21209","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":22,"title":["Quantification of the Magnetic Anisotropy of a Single\u2010Molecule Magnet from the Experimental Electron Density"],"prefix":"10.1002","volume":"59","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-8280-0946","authenticated-orcid":false,"given":"Emil","family":"Damgaard\u2010M\u00f8ller","sequence":"first","affiliation":[{"name":"Department of Chemistry Aarhus University  Langelandsgade 140 8000 Aarhus C Denmark"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Lennard","family":"Krause","sequence":"additional","affiliation":[{"name":"Department of Chemistry Aarhus University  Langelandsgade 140 8000 Aarhus C Denmark"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Kasper","family":"Tolborg","sequence":"additional","affiliation":[{"name":"Department of Chemistry Aarhus University  Langelandsgade 140 8000 Aarhus C Denmark"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9935-7955","authenticated-orcid":false,"given":"Giovanni","family":"Macetti","sequence":"additional","affiliation":[{"name":"Universit\u00e9 de Lorraine &amp; CNRS Laboratoire de Physique et Chimie Th\u00e9oriques (LPCT), UMR CNRS 7019  1 Boulevard Arago F-57078 Metz France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3511-4855","authenticated-orcid":false,"given":"Alessandro","family":"Genoni","sequence":"additional","affiliation":[{"name":"Universit\u00e9 de Lorraine &amp; CNRS Laboratoire de Physique et Chimie Th\u00e9oriques (LPCT), UMR CNRS 7019  1 Boulevard Arago F-57078 Metz France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6492-7962","authenticated-orcid":false,"given":"Jacob","family":"Overgaard","sequence":"additional","affiliation":[{"name":"Department of Chemistry Aarhus University  Langelandsgade 140 8000 Aarhus C Denmark"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2020,9,16]]},"reference":[{"key":"e_1_2_6_1_1","unstructured":"\u00a0"},{"key":"e_1_2_6_2_2","doi-asserted-by":"publisher","DOI":"10.1021\/ic701365t"},{"key":"e_1_2_6_3_2","doi-asserted-by":"publisher","DOI":"10.1039\/B714715E"},{"key":"e_1_2_6_4_1","doi-asserted-by":"publisher","DOI":"10.1038\/365141a0"},{"key":"e_1_2_6_5_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja4015138"},{"key":"e_1_2_6_6_1","volume-title":"Ligand field theory and its applications","author":"Figgis B. 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