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Oxidation State Dependence of the Geometry, Electronic Structure, and Magnetic Coupling in Mixed Oxo- and Carboxylato-Bridged Manganese Dimers

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Delfs, Christopher; Stranger, Robert

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Approximate density functional theory has been used to investigate changes in the geometry and electronic structure of the mixed oxo- and carboxylato-bridged dimers [Mn2(μ-O)2(O2CH) (NH3)6]n+ and [Mn2(μ-O)(O2CH)2 (NH3)6]n+ in the MnIVMnIV, MnIIIMnIV, an

dc.contributor.authorDelfs, Christopher
dc.contributor.authorStranger, Robert
dc.date.accessioned2015-12-13T23:35:47Z
dc.identifier.issn0020-1669
dc.identifier.urihttp://hdl.handle.net/1885/94073
dc.description.abstractApproximate density functional theory has been used to investigate changes in the geometry and electronic structure of the mixed oxo- and carboxylato-bridged dimers [Mn2(μ-O)2(O2CH) (NH3)6]n+ and [Mn2(μ-O)(O2CH)2 (NH3)6]n+ in the MnIVMnIV, MnIIIMnIV, an
dc.publisherAmerican Chemical Society
dc.sourceInorganic Chemistry
dc.subjectKeywords: dimer; manganese derivative; article; calculation; chemical reaction; chemical structure; electrochemistry; energy; geometry; magnetism; metal binding; oxidation; structure analysis; theory
dc.titleOxidation State Dependence of the Geometry, Electronic Structure, and Magnetic Coupling in Mixed Oxo- and Carboxylato-Bridged Manganese Dimers
dc.typeJournal article
local.description.notesImported from ARIES
local.description.refereedYes
local.identifier.citationvolume40
dc.date.issued2001
local.identifier.absfor030701 - Quantum Chemistry
local.identifier.ariespublicationMigratedxPub25545
local.type.statusPublished Version
local.contributor.affiliationDelfs, Christopher, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationStranger, Robert, College of Physical and Mathematical Sciences, ANU
local.description.embargo2037-12-31
local.bibliographicCitation.startpage3061
local.bibliographicCitation.lastpage3076
local.identifier.doi10.1021/ic0008767
dc.date.updated2015-12-12T09:41:12Z
local.identifier.scopusID2-s2.0-0035907407
CollectionsANU Research Publications

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