CAS SCF (complete active space SCF) calculations have been carried out on the ion-oxo-porphine A radical cation, which is a model for peroxidase compound I and catalase compound II. It is found that the electronic structure of the Fe-0 bond is unchanged by removal of an electron from a porphine II:
✦ LIBER ✦
Theoretical study on the spin coupling in oxo-iron (IV) porphyrin π-cation radical systems
✍ Scribed by J. Antony; M. Grodzicki; A.X. Trautwein
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 75 KB
- Volume
- 59
- Category
- Article
- ISSN
- 0162-0134
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High-valent oxo-iron(IV) species are commonly proposed as the key intermediates in the catalytic mechanisms of iron enzymes. Water-soluble iron(III) tetrakis-5,10,15,20-(N-methyl-4-pyridyl)porphyrin (Fe(III)TMPyP) has been used as a model of heme-enzyme to catalyse the hydrogen peroxide (H 2 O 2 ) o