Journal
CHEMISTRY-A EUROPEAN JOURNAL
Volume 15, Issue 16, Pages 4078-4087Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.200801608
Keywords
density functional calculations; iron; magnetic properties; manganese; zero-field splitting
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The magnetic anisotropy of mononuclear transition-metal complexes has been studied by means of electronic Structure calculations based Oil density functional theory. The variation of the zero-field splitting (ZFS) parameters has been analyzed for the following characteristic distortions: a tetragonal Jahn-Teller distortion, the Bailar twist, the Berry pseudorotation, and the planarization of tetrahedral complexes. Finally the coupling of mononuclear building blocks in polynuclear complexes to obtain a large negative magnetic anisotropy necessary to improve their single-molecule-magnet (SMM) behavior has been studied.
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