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Journal article

A DFT based ligand field study of the EPR spectra of Co(II) and Cu(II) porphyrins

Université de Fribourg

  • Atanasov, Mihail Département de Chimie de l’Université de Fribourg, Switzerland - Institute of General and Inorganic Chemistry, Bulgarian Academy of Sciences, Sofia, Bulgaria
  • Daul, Claude A. Département de Chimie de l’Université de Fribourg, Switzerland
  • Rohmer, Marie-Madeleine Laboratoire de Chimie Quantique, Strasbourg, France
  • Venkatachalam, Tamilmani Département de Chimie de l’Université de Fribourg, Switzerland
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    06.07.2006
Published in:
  • Chemical Physics Letters, 2006, vol. 427, no. 4-6, p. 449-454
English Using a DFT based Ligand Field treatment (LFDFT) of the electronic structure of Co(II) and Cu(II) porphyrins (CoP and CuP) we analyse the origin of their EPR spectra. From a comparison between theoretical result on Co model clusters (CoP and CoP–ZnP dimer) we conclude that the <i>g</i>-tensor values are very sensitive to the axial coordination which stabilizes a ²A₁ ground state in good... Show more…
Language
  • English
Identifiers
Classification
Chemistry
Faculty
Faculté des sciences
Department
Chimie
License
License undefined
Persistent URL
https://folia.unifr.ch/global/documents/300253