Spin Maximization: Switching of the Usual S = 11 State of Mn super(II) sub(4)Mn super(III) sub(3) Disklike Complexes to the Maximum S = 16

Spin Maximization: Switching of the Usual S = 11 State of Mn super(II) sub(4)Mn super(III) sub(3) Disklike Complexes to the Maximum S = 16

The S = 11 ground states of the Mn sub(7) family of mixed-valence complexes with a metal-centered hexagonal topology have been found by density functional theory calculations to arise by spin frustration involving small differences in the magnitudes of the two weakest interactions controlling the al...

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Veröffentlicht in:Inorganic chemistry 2008-08, Vol.47 (15), p.6593-6595
Hauptverfasser: Stamatatos, Theocharis C, Poole, Katye M, Foguet-Albiol, Dolos, Abboud, Khalil A, O'Brien, Ted A, Christou, George
Format: Artikel
Sprache:eng
Schlagworte:
Density functional theory
Frustration
Ground state
Mathematical analysis
Maximization
Perturbation methods
Switching
Topology
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Zusammenfassung:The S = 11 ground states of the Mn sub(7) family of mixed-valence complexes with a metal-centered hexagonal topology have been found by density functional theory calculations to arise by spin frustration involving small differences in the magnitudes of the two weakest interactions controlling the alignment of the central spin. Targeted structural perturbation has allowed a complex with the central spin flipped to be discovered, which thus possesses the maximum S = 16 ground state.
ISSN:0020-1669
DOI:10.1021/ic801024d