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Magneto-structural Correlations in Doubly Hydroxo-bridged Cu(II)-Dimers

Stefan Lebernegg ; Department of Materials Engineering and Physics, University of Salzburg, Hellbrunnerstrasse 34, 5020 Salzburg, Austria

Puni tekst: engleski pdf 2.688 Kb

str. 505-513

preuzimanja: 631



The magneto-structural correlations of superexchange-coupled doubly hydroxo-bridged Cu(II)-
dimers have been investigated. To this end, an analytical approach has been applied to [Cu2(OH)2F4]2–
model complexes. This approach supplies an analytical scheme, based on orbital interactions, for calculating
the transfer integral, HAB, which is shown to play the key role in the magnetic coupling constant J for
understanding magneto-structural correlations. The single contributions to the transfer integral are calculated
and described explicitly. Therefore, this approach supplies a detailed insight into the magnetic behavior
and the interaction mechanisms of the hydroxo-bridged Cu-dimers. All analytical results are compared
with experimental and numerical data. (doi: 10.5562/cca1870)

Ključne riječi

molecular magnetism, superexchange, hydroxo-bridged Cu-dimers, density functional theory

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