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a ≈ 8.5.
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-1 for the ferryl porphine complex, which requires a scaling factor of 0.912 to obtain agreement with measured values. (Ghosh, A.; Almlöf, J.; Que, L., Jr. J. Phys. Chem. 1994, 98, 5576-5579.) Our 0.903 scaling factor is also similar to the average scaling (0.914) required to obtain agreement between theory (B3LYP/VDZ) and experiment for the Fe-XO stretch in XO adducts (X = C, N, O) of Fe(II) porphyrins
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25
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33244473625
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note
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-3 have been replaced with (C) methylimidos and (D) hydrogens.
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26
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1542289897
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27
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33244458371
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note
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The location of the radical can be determined from changes in spin density that occur upon oxidation of the ferric complex. Oxidation of the ferric forms of E, F, G, H, and I results in the following changes in ligand spin density: 0.97, 0.97, -1.00, -0.70, -0.75. Thus, these systems are ferric hydroxides with ligand-based radicals. In contrast, J is an authentic Fe(IV) species. Oxidation of the ferric form of J results in a ligand spin density change of only -0.10.
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13844270250
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Nilsson, K.; Hersleth, H. P.; Rod, T. H.; Andersson, K. K.; Ryde, U. Biophys. J. 2004, 87, 3437-3447.
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Ryde, U.5
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33244476624
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note
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This possibility was recently examined using a combination of local density functional theory and Car-Parrinello molecular dynamics. The Fe(IV)-O and Fe(IV)-OH bond lengths (1.67 Å and 1.77 Å respectively) obtained with these methods are in good agreement with the values reported in Table 1. Both values are significantly shorter than the 1.86 Å Fe-O bond reported in the crystal structure of CAT-II. The Fe(III)OH form of CAT was not examined.
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