6533b857fe1ef96bd12b3ccb
RESEARCH PRODUCT
Open-shell doublet character in a hexaazatrinaphthylene trianion complex
Jani O. MoilanenRichard A. LayfieldBenjamin M. DayThomas Pughsubject
MagnesiumLigandMetals and AlloysNacNacchemistry.chemical_elementGeneral ChemistrymagnesiumCatalysisSurfaces Coatings and FilmsElectronic Optical and Magnetic Materialschemistry.chemical_compoundCrystallographyhexaazatrinaphthylenechemistryComputational chemistryAb initio quantum chemistry methodsReagentMaterials ChemistryCeramics and CompositesSpin (physics)Wave functionOpen shellta116description
Three-electron reduction of hexaazatrinaphthylene (HAN) with a magnesium(I) reagent leads to [(HAN){Mg(nacnac)}3] (1), containing a [HAN]3– ligand with a spin of S = ½. Ab initio calculations reveal that the [HAN]3– ligand in 1 has a groundstate wave function with multiconfigurational properties, and can be described as a triradicaloid species with a small amount of open-shell doublet character. peerReviewed
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2015-06-20 | Chemical Communications |