## Abstract The effect of axial ligands on the reactivity of high‐valent iron(IV) oxo‐porphyrins (Compound I) was investigated using the B3LYP hybrid density functional method. We studied alkane hydroxylation using four models: Compound I with thiolate, imidazole, phenolate, and chloride anions as
✦ LIBER ✦
Effects of a thiolate axial ligand on the π→π* electronic states of oxoferryl porphyrins: a study of the optical and resonance Raman spectra of compounds I and II of chloroperoxidase
✍ Scribed by Tsuyoshi Egawa; Denis A. Proshlyakov; Hideho Miki; Ryu Makino; Takashi Ogura; Teizo Kitagawa; Yuzuru Ishimura
- Publisher
- John Wiley and Sons
- Year
- 2001
- Tongue
- English
- Weight
- 144 KB
- Volume
- 6
- Category
- Article
- ISSN
- 1432-1327
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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: