✦ LIBER ✦

A CAS SCF study of the iron-oxo-porphyrin π radical cation: Similarity in FeO electronic structure between peroxidase compounds I and II

✍ Scribed by Shigeyoshi Yamamoto; Hiroshi Kashiwagi

Publisher: Elsevier Science
Year: 1988
Tongue: English
Weight: 465 KB
Volume: 145
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(88)80160-x

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✦ Synopsis

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: orbital. Calculated Miissbauer spectral parameters and the spin population of the Fe-O moiety are consistent with experiment.