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Electronic and magnetic properties of trigonal fivefold-coordinated Fe(III) molecules with high-spin(6A1)-intermediate-spin(4E) transitions.

The electronic structure of trigonal fivefold-coordinated Fe(III) molecules has been studied. The ligand-field model that we use takes into account the covalency effect which modifies the ligand-field parameters. The complete matrices for electron-electron repulsion, ligand-field, and spin-orbit coupling, have been diagonalized, including the Zeeman interaction in the case of magnetic-property calculations. The energy levels position can be expressed as a function of the ratio Δ/ζ, Δ being the energy gap 6 A 1 - 4 E, and ζ the spin-orbit-coupling parameter