Please use this identifier to cite or link to this item: http://hdl.handle.net/20.500.12779/4386
DC FieldValueLanguage
dc.contributor.authorCaneschi, A.en_us
dc.contributor.authorFabrizi De Biani, Fabriziaen_us
dc.contributor.authorKloo, L.en_us
dc.contributor.authorZanello, Pieroen_us
dc.date.accessioned2021-03-30T14:43:40Z-
dc.date.available2021-03-30T14:43:40Z-
dc.date.issued1999-
dc.identifier.issn0020-7608en_US
dc.identifier.urihttp://hdl.handle.net/20.500.12779/4386-
dc.description39767en_US
dc.description.abstractDFT calculations were carried out in order to deduce the dependence of magnetic coupling on the structure of doubly hydroxide/alkoxide-bridged diiron(III) dimers. The broken-symmetry formalism was employed to calculate the magnetic exchange parameter J. The potential surfaces of the ground state display a geometrical minimum at an Fe[BOND]O(H)[BOND]Fe angle of 105° and Fe Fe distance of 3.2 Å, in good agreement with experimental values. The calculated correlation between the magnetic coupling with the geometrical structure agrees well with the experimental literature data, although always overestimated. Electrochemical measurements show that a one-electron reduction is likely to cause dissociation into pseudooctahedral, monomeric subunits, and, consequently, no calculations were made for the reduced dimeric speciesen_US
dc.language.isoenen_US
dc.relationNoneen_US
dc.relation.ispartofINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRYen_US
dc.titleMagnetic and redox properties in hydroxo- and alkoxo-bridged Fe(III) binuclear complexes: A density functional studyen_US
dc.typeArticleen_US
dc.identifier.doi10.1002/(SICI)1097-461X(1999)72:1<61en_US
dc.identifier.scopus2-s2.0-0002022321en_US
dc.identifier.isiWOS:000078373900006en_US
dc.relation.volume72en_US
dc.description.firstpage61en_US
dc.description.lastpage71en_US
dc.description.thirdmissionNot applicableen_US
item.cerifentitytypePublications-
item.grantfulltextnone-
item.languageiso639-1en-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.openairetypeArticle-
item.fulltextNo Fulltext-
crisitem.author.orcid0000-0002-1698-5858-
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