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Journal article

Theoretical studies on the electronic properties and the chemical bonding of transition metal complexes using dft and ligand field theory

  • Atanasov, Mihail Department of Chemistry, University of Fribourg, Switzerland
  • Daul, Claude Department of Chemistry, University of Fribourg, Switzerland
    2005
Published in:
  • Chimia. - 2005, vol. 59, no. 7-8, p. 504-510
density functional theory
electronic absorption and emission spectra
ligand field theory
magnetic-exchange coupling
transition metal dimer complexes
English The research activity within our laboratory of computational chemistry at the University of Fribourg is presented. In this review, a brief outline of a recently proposed Ligand Field Density Functional Theory (LFDFT) model for single nuclear and its extension to dimer transition metal complexes is given. Applications of the model to dinuclear complexes are illustrated for the interpretation of exchange coupling in the bis-μ- hydroxo-bridged dimer of Cu(II) and to the description of the quadruple metal-metal bond in Re₂Cl₈²⁻. The analysis of the chemical bonding is compared with results obtained using other approaches, i.e. the Extended Transition State model and the Electron Localization Function. It is shown that the DFT supported Ligand Field Theory provides consistent description of the ground and excited state properties of transition metal complexes.
Faculty
Faculté des sciences et de médecine
Department
Département de Chimie
Language
  • English
Classification
Chemistry
License
License undefined
Identifiers
Persistent URL
https://folia.unifr.ch/unifr/documents/299979
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