Chemical Communications · 2003 · 20 citations · 5 references
Natural SciencesChemistryPhysicsComputational ChemistryOrganic ChemistrySpectroscopyAntiferromagnetismMagnetism Of Inorganic CompoundsMolecular Orbital TheoryMolecular SymmetryRadical ReactionsSpintronicsDimer StabilityImidazole ChemistryMolecular MagnetismSpin Density DistributionSpin Density Matrices
Stable radical 2-(6-uradinyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazole-1-oxyl shows antiferromagnetic spin pairing with 2J/k= -14 K, attributable to a close contact between unpaired spin density on the imidazole-type nitrogen atoms; hydrogen bonds aid dimer formation, but do not appear to play an eletronic role in the magnetic behaviour.
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Density-functional thermochemistry. III. The role of exact exchange
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Natural Sciences, Chemistry, Physics +13
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