Abstract.
Using density functional theory, we have carried out a quantum chemical survey of high-valent transition metal porphyrins and related compounds. Discussed herein are recent developments on metalloporphyrin π-cation radicals, high-valent manganese and iron porphyrins and heme protein intermediates, nickel(III) porphyrinoids, coenzyme F430, and high-valent transition metal corroles. In particular, we focus on whether the molecules of interest feature "true" high-valent metal centers, whether the ligands are oxidized instead, i.e. are noninnocent, or whether the electronic structures fall somewhere along the continuum between these scenarios.
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Ghosh, A., Steene, E. High-valent transition metal centers and noninnocent ligands in metalloporphyrins and related molecules: a broad overview based on quantum chemical calculations. J. Biol. Inorg. Chem. 6, 739–752 (2001). https://doi.org/10.1007/s007750100275
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DOI: https://doi.org/10.1007/s007750100275