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Molecular orbital study of the hydroxylation of benzene and monofluorobenzene catalysed by iron-oxo porphyrin π cation radical complexes

✍ Scribed by Olga Zakharieva; Michael Grodzicki; A. X. Trautwein; Cees Veeger; Ivonne M. C. M. Rietjens

Publisher
John Wiley and Sons
Year
1996
Tongue
English
Weight
258 KB
Volume
1
Category
Article
ISSN
1432-1327

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A CAS SCF study of the iron-oxo-porphyri
A CAS SCF study of the iron-oxo-porphyrin π radical cation: Similarity in FeO electronic structure between peroxidase compounds I and II
✍ Shigeyoshi Yamamoto; Hiroshi Kashiwagi 📂 Article 📅 1988 🏛 Elsevier Science 🌐 English ⚖ 465 KB

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: