Journal article

Accurate predictions of the EPR parameters in planar cobalt(II) complexes by hybrid density functional theory

  • Zbiri, Mohamed Chemistry Department, University of Fribourg, Switzerland
    02.06.2006
Published in:
  • Inorganica Chimica Acta. - 2006, vol. 359, no. 12, p. 3865-3870
English The hybrid density functional theory is applied to calculate the electron paramagnetic resonance parameters, i.e, the g- and A-tensors of some planar Cobalt(II) complexes with a C2v symmetry. Calculations were done for four systems: Co(acacen), Co(tacacen), Co(seacacen) and Co(sacsac)₂. The following hybrid functionals were employed: B3LYP, B3PW91, mPW1PW91 and PBE0. The expected large deviation of the g- and A-tensors is well reproduced, and is in very good agreement with the experimental observations. Comparative study shows that the PBE0 hybrid model yields the best agreement with experimental data.
Faculty
Faculté des sciences et de médecine
Department
Département de Chimie
Language
  • English
Classification
Physics
License
License undefined
Identifiers
Persistent URL
https://folia.unifr.ch/unifr/documents/300112
Statistics

Document views: 55 File downloads:
  • zbiri_ape.pdf: 69