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

Atanasov, Mihail ; Daul, Claude A. ; Rohmer, Marie-Madeleine ; Venkatachalam, Tamilmani

In: Chemical Physics Letters, 2006, vol. 427, no. 4-6, p. 449-454

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 g-tensor values are very sensitive to the axial coordination which stabilizes a ²A₁ ground state in good...