DFT studies on the magnetic exchange across the cyanide bridge
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Atanasov, Mihail
Institute of General and Inorganic Chemistry, Bulgarian Academy of Sciences, Sofia, Bulgaria
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Comba, Peter
Anorganisch-Chemisches Institut, Universität Heidelberg, Germany
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Daul, Claude A.
Department of Chemistry, University of Fribourg, Switzerland
Published in:
- The Journal of Physical Chemistry A. - 2006, vol. 110, no. 49, p. 13332 -13340
English
Exchange coupling across the cyanide bridge in a series of novel cyanometalate complexes with Cu<sup>II</sup>-NC-M<sup>III</sup> (M = Cr and low-spin Mn,Fe) fragments has been studied using the broken-symmetry DFT approach and an empirical model, which allows us to relate the exchange coupling constant with σ-, π-, and π*-type spin densities of the CN⁻ bridging ligand. Ferromagnetic... Show more…
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Faculty
- Faculté des sciences
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Department
- Chimie
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Language
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Classification
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Chemistry
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License
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License undefined
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Identifiers
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Persistent URL
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https://folia.unifr.ch/unifr/documents/300595