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dc.contributor.authorBerg, Nelly
dc.contributor.authorRajeshkumar, Thayalan
dc.contributor.authorTaylor, Stephanie M.
dc.contributor.authorBrechin, Euan K.
dc.contributor.authorRajaraman, Gopalan
dc.contributor.authorJones, Leigh F.
dc.identifier.citationBerg, Nelly; Rajeshkumar, Thayalan; Taylor, Stephanie M. Brechin, Euan K.; Rajaraman, Gopalan; Jones, Leigh F. (2012). What controls the magnetic interaction in bis-μ-alkoxo mniii dimers? a combined experimental and theoretical exploration. Chemistry - A European Journal 18 (19), 5906-5918
dc.description.abstractThe synthesis and magnetic characterisation of a series of bis-mu-alkoxide bridged MnIII dinuclear complexes of general formula [MnIII2(mu-OR)2(biphen)2(ROH)x(L)y] (where R=Me, Et; H2biphen=2,2'-biphenol and L=terminally bonded N-donor ligand) is described, doubling the literature basis set for this type of complex. Building on these findings we have categorised all known mu-OR bridged MnIII dinuclear complexes into one of three classifications with respect to their molecular structures. We have then employed DFT and MO calculations to assess all potential magneto-structural correlations for this class of compound in order to identify the structural requirements for constructing ferromagnetic family members. Our analysis indicates that the most influential parameter which governs the exchange interaction in this class of compounds is the relative orientation of the JT axes of the MnIII atoms. A perpendicular orientation of the JT axes leads to a large ferromagnetic contribution to the exchange. These results also suggest that a large ferromagnetic interaction and a large anisotropy are unlikely to co-exist in such structural types.
dc.relation.ispartofChemistry - A European Journal
dc.rightsAttribution-NonCommercial-NoDerivs 3.0 Ireland
dc.subjectcoordination complexes
dc.subjectdensity functional calculations
dc.subjectmagneto-structural correlations
dc.subjectmolecular magnetism
dc.subjectbinuclear manganese(iii) complex
dc.subjectsingle-molecule magnets
dc.subjectspin ground-state
dc.subjectexchange coupling-constants
dc.subjectcatalase-like activity
dc.subjectschiff-base complex
dc.subjectgaussian-basis sets
dc.subjectmagnetostructural correlations
dc.titleWhat controls the magnetic interaction in bis-μ-alkoxo mniii dimers? a combined experimental and theoretical exploration

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