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The reaction mechanism for the hydroxylation of benzene and monofluorobenzene, catalysed by a ferryl-oxo porphyrin cation radical complex (compound) is described by electronic structure calculations in local spin density approximation. The active site of the enzyme is modelled as a six-coordinated (Por+)Fe(IV)O a2u complex with imidazole or H3CS– as the… (More)
The reaction mechanism for the primary reaction step of the hydroxylation of 3-fluoro-6-methylaniline, attacked at different positions (oxygen attack across a C-C bond and direct attack at positions para and ortho with respect to the NH(2)-group) catalysed by a high-valent ferryl-oxo porphyrin a(2u)-cation complex with H(3)CS(-) as an axial ligand, has been… (More)
The present commentary focusses on the role of the axial ligand in peroxidase- and P450-type catalysis. Based on molecular orbital calculations and the experimental evidence available, it is argued that the ligand of a heme-containing enzyme may be a factor in setting the relative chance, although not the intrinsic capability, of the enzyme to catalyse a… (More)
Values for the exchange-coupling constant J and the double-exchange parameter B have been estimated for dimeric and hexameric mixed-valence iron clusters. For sulfur-bridged species the range of J values is 300–450 cm–1, and B values vary between 320 and 400 cm–1. For an OH-bridged diiron cluster B is as large as 1300 cm–1.