Dalton Transactions · 2012 · 103 citations · 28 references
Natural SciencesChemistryPhysicsCondensed Matter PhysicsMagnetic MaterialsQuantum ChemistryAb Initio MethodsMagnetic Properties Of SolidsMagnetic SusceptibilityMagnetism In SolidsMagnetism Of Inorganic CompoundsMagnetic Properties Of Transition Metal ComplexesMagnetic RelaxationMagnetism Of Transition Metal ComplexesMolecular MagnetismMolecular MagnetsSingle-ion MagnetsSingle-molecule MagnetismSingle-molecule Magnets
[U(Tp(Me2))(2)I] exhibits at low temperatures single molecule magnet (SMM) behaviour comparable to its bipyridine derivative and related single ion U(III) complexes recently reported as SMMs. The trend of variation of the energy barrier for the magnetic relaxation in these compounds is well reproduced by quantum chemistry calculations.
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Second-order perturbation theory with a CASSCF reference function
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