DFT studies on the magnetic exchange across the cyanide bridge
- Atanasov, Mihail Institute of General and Inorganic Chemistry, Bulgarian Academy of Sciences, Sofia, Bulgaria
- Comba, Peter Anorganisch-Chemisches Institut, Universität Heidelberg, Germany
- Daul, Claude Department of Chemistry, University of Fribourg, Switzerland
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14.11.2006
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…
- Faculty
- Faculté des sciences et de médecine
- Department
- Département de Chimie
- Language
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- English
- Classification
- Chemistry
- License
- License undefined
- Identifiers
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- RERO DOC 8585
- DOI 10.1021/jp066020q
- Persistent URL
- https://folia.unifr.ch/unifr/documents/300595