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Evidence for Porphyrin (π)−Chlorine (p) Orbital Overlap in the π-Cation Radicals of Zinc(II) and Magnesium(II) Tetrakis( o -dichlorophenyl)porphyrin

✍ Scribed by Kalsbeck, William A.; Seth, Jyoti; Bocian, David F.

Book ID
126028049
Publisher
American Chemical Society
Year
1996
Tongue
English
Weight
117 KB
Volume
35
Category
Article
ISSN
0020-1669

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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: