| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5391920 | Chemical Physics Letters | 2006 | 6 Pages |
Abstract
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. It is found for CoP that the g-tensor values are very sensitive to the axial coordination which stabilizes a 2A1 ground state in good agreement with experimental data.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Mihail Atanasov, Claude A. Daul, Marie-Madeleine Rohmer, Tamilmani Venkatachalam,