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

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.