Accurate predictions of the EPR parameters in planar cobalt(II) complexes by hybrid density functional theory
- Zbiri, Mohamed Chemistry Department, University of Fribourg, Switzerland
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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
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- English
- Classification
- Physics
- License
- License undefined
- Identifiers
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- RERO DOC 5872
- DOI 10.1016/j.ica.2006.05.020
- Persistent URL
- https://folia.unifr.ch/unifr/documents/300112
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