Journal article

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 A. Department of Chemistry, University of Fribourg, Switzerland
    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
Department
Chimie
Language
  • English
Classification
Chemistry
License
License undefined
Identifiers
Persistent URL
https://folia.unifr.ch/unifr/documents/300595