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A molecular mechanics model of the metalloporphyrins: the role of steric hindrance in discrimination in favour of dioxygen relative to carbon monoxide in some haem models
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1989
Year
EngineeringChemical AnalysisComputational ChemistryChemistryRedox BiologyInorganic CompoundHaem ModelsRedox ChemistryBiophysicsInorganic ChemistryMolecular MechanicsPhysical ChemistryPorphyrin CoreCoordination ComplexFeii PorphyrinsSteric HindranceMolecular ComplexMedicineChemical KineticsDeoxygenationMolecular Mechanics Model
A Molecular Mechanics (M.M.) model of complexes of PV, NiII, FeII, ZnII, and PbII with porphyrins is discussed, which predicts with considerable accuracy the bond lengths and angles, and the extent of S4 ruffling of the porphyrin core as the metal ions are changed; the model suggests that there is a considerable steric contribution to the depression of carbon monoxide relative to dioxygen loading onto capped FeII porphyrins.