Do the one- electron oxidized derivatives of some six-coordinate low-spin iron (III) porphyrins feature strong metal- ligand ferromagnetic coupling?

Article Abstract:

A DFT investigation of two truncated and symmetrized models of a complex, namely, [Fe(p)(Py)2](super 2+) and [Fe(P)(ImH)2](super 2+), was carried out. The results indicate that the ground- state electronic configurations may be described as low-spin Fe(IV) like with varying degrees of metal- to- porphyrin spin delocalization, which provides a natural explanation for the experimentalists somewhat unusual description of the electronic structure of [Fe(TPP)(1- MeIm)2](super 2+).

Ligands, Ligands (Chemistry), Electrons

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Models of high-valent home protein intermediates: A quantum chemical study of iron(IV) porphyrins with two univalent axial Pi- bonding legends

Article Abstract:

Two main aspects of iron(IV) porphyrins with two univalent Pi-donating axial ligands much as alkoxide, thiolate, or hydroxide are discussed. The axial ligands in the species invariably exhibit a bent geometry, reflecting a competitive interplay of Sigma- and Pi-bonding effects.

Analysis, Iron, Iron (Metal), Quantum chemistry

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DFT calculations on the spin-crossover complex Fe(salen)(NO): a quest for the best functional

Article Abstract:

The DFT calculations of the spin-crossover complex Fe(salen)(NO) are conducted to compare the performance of different exchange-correlation functionals. The pure functionals OLYP and OPBE are found to provide the best spin-state energetics for the complex.

Usage, Iron compounds, Density functionals, Density functional theory, Atomic properties

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