Michael Grodzicki

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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)
The heat capacity of solid solutions when plotted as a function of composition often deviates from linear behaviour at low temperatures. The resulting excess heat capacities are of vibrational and/or non-lattice (e.g. magnetic and electronic) origin. If the non-lattice contributions are not present or can be neglected, as it is the case with the alkali(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.
An analytical expression for the transfer integral HAB between the localized magnetic orbitals in superexchange-coupled dimers as a function of the type of atoms and geometry of the molecule has been derived by explicitly including orbital interactions. It is shown that HAB plays the key role for understanding magneto-structural correlations. The(More)
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