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J Biol Inorg Chem. 2006 Sep;11(6):712-24. Epub 2006 Jul 14.

Transition metal spin state energetics and noninnocent systems: challenges for DFT in the bioinorganic arena.

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  • 1Department of Chemistry, University of Tromsø, 9037 Tromsø, Norway.


Although density functional theory (DFT) provides a generally good description of transition metal systems, we have identified several cases, involving Fe(III) porphyrins and related systems, where common functionals fail to correctly describe the energetics of the different low-lying spin states. The question of metal- versus ligand-centered oxidation in high-valent transition metal complexes is also a challenging one for DFT calculations, as I have tried to illustrate with examples from among porphyrin, corrole, biliverdine, and NO complexes. In a number of cases, I have compared results obtained with different exchange-correlation functionals; in addition, I have added a discussion on the relative performance of pure versus hybrid functionals. Finally, I have offered some thoughts on the role that traditional wavefunction-based ab initio methods, now essentially absent from the bioinorganic arena, might play in the future.

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