A DFT based ligand field study of the EPR spectra of Co(II) and Cu(II) porphyrins
Université de Fribourg
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Atanasov, Mihail
Département de Chimie de l’Université de Fribourg, Switzerland - Institute of General and Inorganic Chemistry, Bulgarian Academy of Sciences, Sofia, Bulgaria
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Daul, Claude A.
Département de Chimie de l’Université de Fribourg, Switzerland
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Rohmer, Marie-Madeleine
Laboratoire de Chimie Quantique, Strasbourg, France
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Venkatachalam, Tamilmani
Département de Chimie de l’Université de Fribourg, Switzerland
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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…
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Faculty
- Faculté des sciences
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Department
- Chimie
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Language
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Classification
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Chemistry
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License
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License undefined
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Identifiers
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Persistent URL
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https://folia.unifr.ch/global/documents/300253