Journal of the American Chemical Society · 2018 · 107 citations · 17 references
Natural SciencesChemistryCrystal StructureInorganic ChemistryTheoretical ChemistryAb Initio MethodsCoordination ChemistryCrystal ChemistryDensity Functional TheoryElectronic StructureMolecular Orbital TheoryElectronic ConfigurationElectronic Structure AnalysisElectronic Structure Of Metal ComplexesGround State PropertiesNeptunium ChemistryOxidation State AnalysisOxidation State AssignmentOxidation States
We report a new formal oxidation state for neptunium in a crystallographically characterizable molecular complex, namely Np2+ in [K(crypt)][NpIICp″3] [crypt = 2.2.2-cryptand, Cp″ = C5H3(SiMe3)2]. Density functional theory calculations indicate that the ground state electronic configuration of the Np2+ ion in the complex is 5f46d1.
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Matthew R. MacDonald, Jefferson E. Bates, Joseph W. Ziller et al. · Journal of the American Chemical Society · 2013 · 377 citations
Matthew R. MacDonald, Megan E. Fieser, Jefferson E. Bates et al. · Journal of the American Chemical Society · 2013 · 270 citations